(3S,5R,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-12-ol

C28H37NO — CID 70958196

IUPAC(3S,5R,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-12-ol
SMILESC[C@H]1CC[C@]2(C)C3CC(O)[C@]4(C)C(n5ccc6ccccc65)=CCC4C3CC[C@@H]2C1
InChIInChI=1S/C28H37NO/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/h4-7,11,13,15,18,20-23,26,30H,8-10,12,14,16-17H2,1-3H3/t18-,20+,21?,22?,23?,26?,27-,28-/m0/s1
InChIKeyWMCZTIHWHKHQLM-KTQLSPMTSA-N
MW403.61 g/mol
LogP6.74
Rot. Bonds1

About (3S,5R,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-12-ol

(3S,5R,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-12-ol (PubChem CID 70958196) has the molecular formula C28H37NO and a molecular weight of 403.61 g/mol. Its IUPAC name is (3S,5R,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-12-ol.

Molecular Properties

Compound Name(3S,5R,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-12-ol
PubChem CID70958196
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC Name(3S,5R,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-12-ol
SMILESC[C@H]1CC[C@]2(C)C3CC(O)[C@]4(C)C(n5ccc6ccccc65)=CCC4C3CC[C@@H]2C1
InChIInChI=1S/C28H37NO/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/h4-7,11,13,15,18,20-23,26,30H,8-10,12,14,16-17H2,1-3H3/t18-,20+,21?,22?,23?,26?,27-,28-/m0/s1
InChIKeyWMCZTIHWHKHQLM-KTQLSPMTSA-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 (3S,5R,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-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,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-12-ol?
The IUPAC name of (3S,5R,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-12-ol (CID 70958196) is (3S,5R,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-12-ol.
What is the SMILES notation for (3S,5R,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-12-ol?
The canonical SMILES for (3S,5R,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-12-ol is C[C@H]1CC[C@]2(C)C3CC(O)[C@]4(C)C(n5ccc6ccccc65)=CCC4C3CC[C@@H]2C1.
What is the InChIKey of (3S,5R,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-12-ol?
The InChIKey is WMCZTIHWHKHQLM-KTQLSPMTSA-N. The full InChI is InChI=1S/C28H37NO/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/h4-7,11,13,15,18,20-23,26,30H,8-10,12,14,16-17H2,1-3H3/t18-,20+,21?,22?,23?,26?,27-,28-/m0/s1.
What are the key properties of (3S,5R,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-12-ol?
(3S,5R,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-12-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 (3S,5R,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-12-ol is sourced from PubChem (CID 70958196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).