Compound Summary
Compound Information
DIHYDROERGOCRISTINE MESYLATE
Compound Name: | DIHYDROERGOCRISTINE MESYLATE |
Compound CID: | 444034 |
Synonyms: | DIHYDROERGOCRISTINE MESYLATE 24730-10-7 Dihydroergocristinmesilat UNII-DS7CL18UAM 9,10-Dihydroergocristine methanesulfonate More... |
Iupac Name: | (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid |
InChI: | InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1 |
InChIKey: | SPXACGZWWVIDGR-SPZWACKZSA-N |
Canonical Smiles: | CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O |
Isomeric Smiles: | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O |
Molecular Weight: | 707.8 |
Molecular Formula: | C36H45N5O8S |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
DIHYDROERGOCRISTINE MESYLATE
Molecular Weight: | 707.8 |
Molecular Formula: | C36H45N5O8S |
Hydrogen Bond Donor Count: | 4 |
Hydrogen Bond Acceptor Count: | 9 |
Rotatable Bond Count: | 5 |
Heavy Atom Count: | 50 |
Complexity: | 1300 |
Synonyms
DIHYDROERGOCRISTINE MESYLATE
| DIHYDROERGOCRISTINE MESYLATE | DIHYDROERGOCRISTINE MESYLATE |
|---|---|
DIHYDROERGOCRISTINE MESYLATE |
24730-10-7 |
Dihydroergocristinmesilat |
UNII-DS7CL18UAM |
9,10-Dihydroergocristine methanesulfonate |
Dihydroergocristine mesilate |
MLS000069354 |
Dihydroergocristine methanesulfonate |
DS7CL18UAM |
SMR000058240 |
CHEBI:31490 |
(6aR,9R,10aR)-N-(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo7.3.0.02,6dodecan-4-yl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo4,3-fgquinoline-9-carboxamide;methanesulfonic acid |
5alpha-Benzyl-9,10alpha-dihydro-12-hydroxy-2-isopropylergotaman-3,6,18-trione monomethanesulphonate" |
Ergotaman-3,6,18-trione, 9,10-dihydro-12-hydroxy-2-(1-methylethyl)-5-(phenylmethyl)-, (5alpha,10alpha)-, methanesulfonate (1:1) |
Dihydroergocristine (mesylate) |
SR-01000075381 |
Dihydroergocristinmesilat German |
Diertine (TN) |
Prestwick_745 |
EINECS 246-434-6 |
Dihydroergocristine methanesulfonate salt |
Ergocristine, dihydro-, methanesulfonate |
Opera_ID_1422 |
MLS001076298 |
MLS001333686 |
MLS002222256 |
SCHEMBL178144 |
cid_444034 |
CHEMBL1255837 |
BDBM30706 |
DTXSID20872322 |
Ergocristine, 9,10-dihydro-, monomethanesulfonate (salt) |
9,10-dihydroergocristine mesilate |
9,10-dihydroergocristine mesylate |
C35H41N5O5.CH3SO3H |
HMS1569B06 |
HMS2096B06 |
HMS2233K22 |
HMS3411O07 |
HMS3675O07 |
Dihydroergocristine mesilate (BAN) |
HY-N2319 |
MFCD00153792 |
AKOS024458318 |
CCG-208194 |
NCGC00025380-03 |
Ergotamane-3,6,18-trione, 9,10-dihydro-12-hydroxy-2-(1-methylethyl)-5-(phenylmethyl)-, (5-alpha,10-alpha)-, monomethanesulfonate (salt) |
ST056345 |
CS-0020631 |
D-155 |
EU-0100409 |
MLS000069354-02 |
D07833 |
SR-01000000009 |
J-015650 |
SR-01000000009-2 |
SR-01000075381-1 |
Q27114325 |
UNII-X3S33EX3KW component SPXACGZWWVIDGR-SPZWACKZSA-N |
Dihydroergocristine mesilate, European Pharmacopoeia (EP) Reference Standard |
(10alphaH)-5alpha-benzyl-12-hydroxy-3,6,18-trioxo-2-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate" |
(5?,10?)-9,10-Dihydro-12-hydroxy-2-(1-methylethyl)-5-(phenylmethyl)-ergotaman-3,6,18-trione mesylate" |
(5alpha,10alpha)-9,10-Dihydro-12-hydroxy-2-(1 -methylethyl)-5-(phenylmethyl)-ergotaman-3,6,18-tr ione mesylate |
(6aR,9R,10aR)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-2H-oxazolo3,2-apyrrolo2,1-cpyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo4,3-fgquinoline-9-carboxamide methanesulfonate |
(6aR,9R,10aR)-N-(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-(1-methylethyl)-3,6-dioxo-octahydro-8H-oxazolo3,2-apyrrolo2,1-cpyrazin-2-yl-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo4,3-fgquinoline |
Ergotaman-3,6,18-trione, 9,10-dihydro-12-hydroxy-2-(1-methylethyl)-5-(phenylmethyl)-, (5alpha,10alpha)-, monomethanesulfonate (salt)" |
Experimental Data
DIHYDROERGOCRISTINE MESYLATE
| Species | Dosage | Unit | CG Lifespan(AVG/MED days) | TG Lifespan(AVG/MED days) | Lifespan Change(AVG/MED%) | CG Lifespan(MAX days) | TG Lifespan(MAX days) | Lifespan Change(MAX%) | Significant | Strain | Gender | PubMed | Active Label |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | 176 | umol/L | 34 | S | N2 | 24134630 | Active | ||||||
| Caenorhabditis elegans | 33 | umol/L | 34 | S | N2 | 33683565 | Active | ||||||
| Caenorhabditis elegans | 33 | umol/L | 40 | NS | N2 | 24134630 | Inactive |
Experimental Data Visualization
DIHYDROERGOCRISTINE MESYLATE
Statistics Data
DIHYDROERGOCRISTINE MESYLATE
| Species | Lifespan Change(AVG/MED%) | Lifespan Change(MAX%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | 40 | 2 | 3 |
Statistics Data Visualization
DIHYDROERGOCRISTINE MESYLATE
