1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole

C28H35N — CID 70958189

About 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole

1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole (PubChem CID 70958189) has the molecular formula C28H35N and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole.

Molecular Properties

• Compound Name: 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole
• PubChem CID: 70958189
• Molecular Formula: C28H35N
• Molecular Weight: 385.60 g/mol
• Exact Mass: 385.28
• IUPAC Name: 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole
• SMILES: C[C@@H]1C=C2CCC3C(CC[C@]4(C)C(n5ccc6ccccc65)=CCC34)[C@@]2(C)CC1
• InChI: InChI=1S/C28H35N/c1-19-12-15-27(2)21(18-19)8-9-22-23-10-11-26(28(23,3)16-13-24(22)27)29-17-14-20-6-4-5-7-25(20)29/h4-7,11,14,17-19,22-24H,8-10,12-13,15-16H2,1-3H3/t19-,22?,23?,24?,27-,28-/m0/s1
• InChIKey: MLOGOJOKYARQLX-QEFPSWQBSA-N
• XLogP: 7.69
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.60
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole?

The IUPAC name of 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole (CID 70958189) is 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole.

What is the SMILES notation for 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole?

The canonical SMILES for 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole is C[C@@H]1C=C2CCC3C(CC[C@]4(C)C(n5ccc6ccccc65)=CCC34)[C@@]2(C)CC1.

What is the InChIKey of 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole?

The InChIKey is MLOGOJOKYARQLX-QEFPSWQBSA-N. The full InChI is InChI=1S/C28H35N/c1-19-12-15-27(2)21(18-19)8-9-22-23-10-11-26(28(23,3)16-13-24(22)27)29-17-14-20-6-4-5-7-25(20)29/h4-7,11,14,17-19,22-24H,8-10,12-13,15-16H2,1-3H3/t19-,22?,23?,24?,27-,28-/m0/s1.

What are the key properties of 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole?

1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole has a molecular weight of 385.60 g/mol, XLogP of 7.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,10R,13S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]indole is sourced from PubChem (CID 70958189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).