(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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

C81H97N3O3 — CID 157323749

About (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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

(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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 157323749) has the molecular formula C81H97N3O3 and a molecular weight of 1160.68 g/mol. Its IUPAC name is (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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 157323749
• Molecular Formula: C81H97N3O3
• Molecular Weight: 1160.68 g/mol
• Exact Mass: 1159.75
• IUPAC Name: (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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccc4ccccc43)=CCC12.C[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CC=C2n1ccc2ccccc21.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccc4ccccc43)=CCC12
• InChI: InChI=1S/2C27H33NO.C27H31NO/c3*1-26-14-11-20(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/h3-6,10,13,16,19,21-23H,7-9,11-12,14-15,17H2,1-2H3;3-7,10,13,16,20-23,29H,8-9,11-12,14-15,17H2,1-2H3;3-6,10,13,16-17,21-23H,7-9,11-12,14-15H2,1-2H3/t19-,21?,22?,23?,26-,27-;20-,21?,22?,23?,26-,27-;21?,22?,23?,26-,27-/m000/s1
• InChIKey: BELXNWCFLPNCCF-KEGWQNCLSA-N
• XLogP: 19.74
• TPSA: 69.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.68
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (CID 157323749) is (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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccc4ccccc43)=CCC12.C[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CC=C2n1ccc2ccccc21.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccc4ccccc43)=CCC12.

What is the InChIKey of (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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is BELXNWCFLPNCCF-KEGWQNCLSA-N. The full InChI is InChI=1S/2C27H33NO.C27H31NO/c3*1-26-14-11-20(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/h3-6,10,13,16,19,21-23H,7-9,11-12,14-15,17H2,1-2H3;3-7,10,13,16,20-23,29H,8-9,11-12,14-15,17H2,1-2H3;3-6,10,13,16-17,21-23H,7-9,11-12,14-15H2,1-2H3/t19-,21?,22?,23?,26-,27-;20-,21?,22?,23?,26-,27-;21?,22?,23?,26-,27-/m000/s1.

What are the key properties of (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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?

(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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 1160.68 g/mol, XLogP of 19.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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-ol;(10R,13S)-17-indol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S)-17-indol-1-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 157323749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).