(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C31H44N4O — CID 102435658

IUPAC(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](NCc1cn(Cc2ccccc2)nn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H44N4O/c1-21(32-18-24-20-35(34-33-24)19-22-7-5-4-6-8-22)27-11-12-28-26-10-9-23-17-25(36)13-15-30(23,2)29(26)14-16-31(27,28)3/h4-9,20-21,25-29,32,36H,10-19H2,1-3H3/t21-,25-,26-,27+,28-,29-,30-,31+/m0/s1
InChIKeyFCYCMSQHAXNBKV-PWXLQZJOSA-N
MW488.72 g/mol
LogP5.74
Rot. Bonds6

About (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 102435658) has the molecular formula C31H44N4O and a molecular weight of 488.72 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID102435658
Molecular FormulaC31H44N4O
Molecular Weight488.72 g/mol
Exact Mass488.35
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](NCc1cn(Cc2ccccc2)nn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H44N4O/c1-21(32-18-24-20-35(34-33-24)19-22-7-5-4-6-8-22)27-11-12-28-26-10-9-23-17-25(36)13-15-30(23,2)29(26)14-16-31(27,28)3/h4-9,20-21,25-29,32,36H,10-19H2,1-3H3/t21-,25-,26-,27+,28-,29-,30-,31+/m0/s1
InChIKeyFCYCMSQHAXNBKV-PWXLQZJOSA-N
XLogP5.74
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-4-phenylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 172677439
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 121349193
(2R)-2-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 99574238
(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57153347
(2R)-2-[(3S,8R,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 51411362
(3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-5-hydroxy-5-phenylpentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99572671
[(1S)-1-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11924034
17-(1-bromopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 572512
10,13-dimethyl-17-(4-pyridazin-3-ylbutan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145304000
(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162382712
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyridin-4-ylbutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169312552
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrogen peroxide
CID 21120254

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 102435658) is (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](NCc1cn(Cc2ccccc2)nn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is FCYCMSQHAXNBKV-PWXLQZJOSA-N. The full InChI is InChI=1S/C31H44N4O/c1-21(32-18-24-20-35(34-33-24)19-22-7-5-4-6-8-22)27-11-12-28-26-10-9-23-17-25(36)13-15-30(23,2)29(26)14-16-31(27,28)3/h4-9,20-21,25-29,32,36H,10-19H2,1-3H3/t21-,25-,26-,27+,28-,29-,30-,31+/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 488.72 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(1-benzyltriazol-4-yl)methylamino]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 102435658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).