(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

C28H37NO — CID 70958146

IUPAC(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
SMILESC[C@@H]1CC[C@]2(C)C3CC[C@]4(C)C(n5ccc6ccccc65)=CCC4C3C(O)C[C@@H]2C1
InChIInChI=1S/C28H37NO/c1-18-10-13-27(2)20(16-18)17-24(30)26-21-8-9-25(28(21,3)14-11-22(26)27)29-15-12-19-6-4-5-7-23(19)29/h4-7,9,12,15,18,20-22,24,26,30H,8,10-11,13-14,16-17H2,1-3H3/t18-,20+,21?,22?,24?,26?,27+,28+/m1/s1
InChIKeyBTIJGRRCWVZXKS-HHYPPMFGSA-N
MW403.61 g/mol
LogP6.74
Rot. Bonds1

About (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

(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 (PubChem CID 70958146) has the molecular formula C28H37NO and a molecular weight of 403.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70958146
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC Name(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
SMILESC[C@@H]1CC[C@]2(C)C3CC[C@]4(C)C(n5ccc6ccccc65)=CCC4C3C(O)C[C@@H]2C1
InChIInChI=1S/C28H37NO/c1-18-10-13-27(2)20(16-18)17-24(30)26-21-8-9-25(28(21,3)14-11-22(26)27)29-15-12-19-6-4-5-7-23(19)29/h4-7,9,12,15,18,20-22,24,26,30H,8,10-11,13-14,16-17H2,1-3H3/t18-,20+,21?,22?,24?,26?,27+,28+/m1/s1
InChIKeyBTIJGRRCWVZXKS-HHYPPMFGSA-N
XLogP6.74
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(3R,5S,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 52938843
(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
1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 118900121
(3R,5S,8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67992378
[(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
(3S,5S,10S,13S,16R,17S)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 158987058
(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene
CID 130376997
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 69000049
(3R,5R,7R,8S,9R,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028379
(8R,9R,10S,13S,14S)-7-chloro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 57254026
(6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
CID 169258842
4-[(3R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 154516140

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@]2(C)C3CC[C@]4(C)C(n5ccc6ccccc65)=CCC4C3C(O)C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is BTIJGRRCWVZXKS-HHYPPMFGSA-N. The full InChI is InChI=1S/C28H37NO/c1-18-10-13-27(2)20(16-18)17-24(30)26-21-8-9-25(28(21,3)14-11-22(26)27)29-15-12-19-6-4-5-7-23(19)29/h4-7,9,12,15,18,20-22,24,26,30H,8,10-11,13-14,16-17H2,1-3H3/t18-,20+,21?,22?,24?,26?,27+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.61 g/mol, XLogP of 6.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70958146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).