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

C27H33NO — CID 70958200

IUPAC(3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CCC3C(CC=C4C[C@H](O)CC[C@@]43C)C1C=CC2n1ccc2ccccc21
InChIInChI=1S/C27H33NO/c1-26-14-11-20(29)17-19(26)7-8-21-22-9-10-25(27(22,2)15-12-23(21)26)28-16-13-18-5-3-4-6-24(18)28/h3-7,9-10,13,16,20-23,25,29H,8,11-12,14-15,17H2,1-2H3/t20-,21?,22?,23?,25?,26+,27+/m1/s1
InChIKeyQGLSIDGXHCWILK-AMOQSXGUSA-N
MW387.57 g/mol
LogP6.28
Rot. Bonds1

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

(3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 70958200) has the molecular formula C27H33NO and a molecular weight of 387.57 g/mol. Its IUPAC name is (3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID70958200
Molecular FormulaC27H33NO
Molecular Weight387.57 g/mol
Exact Mass387.26
IUPAC Name(3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CCC3C(CC=C4C[C@H](O)CC[C@@]43C)C1C=CC2n1ccc2ccccc21
InChIInChI=1S/C27H33NO/c1-26-14-11-20(29)17-19(26)7-8-21-22-9-10-25(27(22,2)15-12-23(21)26)28-16-13-18-5-3-4-6-24(18)28/h3-7,9-10,13,16,20-23,25,29H,8,11-12,14-15,17H2,1-2H3/t20-,21?,22?,23?,25?,26+,27+/m1/s1
InChIKeyQGLSIDGXHCWILK-AMOQSXGUSA-N
XLogP6.28
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 70958200) is (3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CCC3C(CC=C4C[C@H](O)CC[C@@]43C)C1C=CC2n1ccc2ccccc21.
What is the InChIKey of (3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is QGLSIDGXHCWILK-AMOQSXGUSA-N. The full InChI is InChI=1S/C27H33NO/c1-26-14-11-20(29)17-19(26)7-8-21-22-9-10-25(27(22,2)15-12-23(21)26)28-16-13-18-5-3-4-6-24(18)28/h3-7,9-10,13,16,20-23,25,29H,8,11-12,14-15,17H2,1-2H3/t20-,21?,22?,23?,25?,26+,27+/m1/s1.
What are the key properties of (3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 387.57 g/mol, XLogP of 6.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10R,13S)-17-indol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70958200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).