(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

C₂₇H₃₃NO — CID 59197200

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

(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 (PubChem CID 59197200) has the molecular formula C₂₇H₃₃NO and a molecular weight of 387.57 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.

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
• PubChem CID: 59197200
• Molecular Formula: C₂₇H₃₃NO
• Molecular Weight: 387.57 g/mol
• Exact Mass: 387.26
• 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
• SMILES: C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccc4ccccc43)=CCC12
• InChI: 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/h3-7,10,13,16,20-23,29H,8-9,11-12,14-15,17H2,1-2H3/t20-,21?,22?,23?,26-,27-/m0/s1
• InChIKey: RNCPUPGYLFULQH-PVZVGWETSA-N
• XLogP: 6.42
• TPSA: 25.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.57
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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?

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 (CID 59197200) 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.

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?

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 is 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?

The InChIKey is RNCPUPGYLFULQH-PVZVGWETSA-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/h3-7,10,13,16,20-23,29H,8-9,11-12,14-15,17H2,1-2H3/t20-,21?,22?,23?,26-,27-/m0/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?

(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 has a molecular weight of 387.57 g/mol, XLogP of 6.42, 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-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 59197200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59197200 — identifiers, structure, computed properties (public domain)

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