(3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol

C28H35NO — CID 70958199

IUPAC(3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol
SMILESC[C@H]1CC[C@@]2(C)C(=CCC3C4CC=C(n5ccc6ccccc65)[C@@]4(C)C(O)CC32)C1
InChIInChI=1S/C28H35NO/c1-18-12-14-27(2)20(16-18)8-9-21-22-10-11-25(28(22,3)26(30)17-23(21)27)29-15-13-19-6-4-5-7-24(19)29/h4-8,11,13,15,18,21-23,26,30H,9-10,12,14,16-17H2,1-3H3/t18-,21?,22?,23?,26?,27-,28-/m0/s1
InChIKeyRGLOBLYYRINVNX-HUAJOYHDSA-N
MW401.59 g/mol
LogP6.66
Rot. Bonds1

About (3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol

(3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol (PubChem CID 70958199) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is (3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol.

Molecular Properties

Compound Name(3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol
PubChem CID70958199
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name(3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol
SMILESC[C@H]1CC[C@@]2(C)C(=CCC3C4CC=C(n5ccc6ccccc65)[C@@]4(C)C(O)CC32)C1
InChIInChI=1S/C28H35NO/c1-18-12-14-27(2)20(16-18)8-9-21-22-10-11-25(28(22,3)26(30)17-23(21)27)29-15-13-19-6-4-5-7-24(19)29/h4-8,11,13,15,18,21-23,26,30H,9-10,12,14,16-17H2,1-3H3/t18-,21?,22?,23?,26?,27-,28-/m0/s1
InChIKeyRGLOBLYYRINVNX-HUAJOYHDSA-N
XLogP6.66
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol with MolForge

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Related Compounds

(3R,5S,10S,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 70958146
1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 129049271
(3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 54023904
1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole
CID 70958189
[(3S,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
CID 160943787
1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzotriazole
CID 58266236
(3S,8S,9R,10R,13R,14R)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124936223
(3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71734755
(3S,8R,9S,10R,13S,14S,16S)-16-fluoro-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70403096
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
(NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine
CID 59576725
methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate
CID 67931064

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol?
The IUPAC name of (3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol (CID 70958199) is (3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol.
What is the SMILES notation for (3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol?
The canonical SMILES for (3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol is C[C@H]1CC[C@@]2(C)C(=CCC3C4CC=C(n5ccc6ccccc65)[C@@]4(C)C(O)CC32)C1.
What is the InChIKey of (3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol?
The InChIKey is RGLOBLYYRINVNX-HUAJOYHDSA-N. The full InChI is InChI=1S/C28H35NO/c1-18-12-14-27(2)20(16-18)8-9-21-22-10-11-25(28(22,3)26(30)17-23(21)27)29-15-13-19-6-4-5-7-24(19)29/h4-8,11,13,15,18,21-23,26,30H,9-10,12,14,16-17H2,1-3H3/t18-,21?,22?,23?,26?,27-,28-/m0/s1.
What are the key properties of (3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol?
(3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol has a molecular weight of 401.59 g/mol, XLogP of 6.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-12-ol is sourced from PubChem (CID 70958199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).