3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene

C26H36OS — CID 123429029

About 3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene

3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene (PubChem CID 123429029) has the molecular formula C26H36OS and a molecular weight of 396.64 g/mol. Its IUPAC name is 3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene.

Molecular Properties

• Compound Name: 3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene
• PubChem CID: 123429029
• Molecular Formula: C26H36OS
• Molecular Weight: 396.64 g/mol
• Exact Mass: 396.25
• IUPAC Name: 3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene
• SMILES: CCC1C=C2CC(OC)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4ccsc4)=CC[C@H]3[C@H]12
• InChI: InChI=1S/C26H36OS/c1-5-17-14-19-15-20(27-4)8-11-25(19,2)23-9-12-26(3)21(18-10-13-28-16-18)6-7-22(26)24(17)23/h6,10,13-14,16-17,20,22-24H,5,7-9,11-12,15H2,1-4H3/t17?,20?,22-,23+,24-,25-,26+/m0/s1
• InChIKey: PLZIGPACAZANMD-OPZZOTFBSA-N
• XLogP: 7.36
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.64
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
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 3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene?

The IUPAC name of 3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene (CID 123429029) is 3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene.

What is the SMILES notation for 3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene?

The canonical SMILES for 3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene is CCC1C=C2CC(OC)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4ccsc4)=CC[C@H]3[C@H]12.

What is the InChIKey of 3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene?

The InChIKey is PLZIGPACAZANMD-OPZZOTFBSA-N. The full InChI is InChI=1S/C26H36OS/c1-5-17-14-19-15-20(27-4)8-11-25(19,2)23-9-12-26(3)21(18-10-13-28-16-18)6-7-22(26)24(17)23/h6,10,13-14,16-17,20,22-24H,5,7-9,11-12,15H2,1-4H3/t17?,20?,22-,23+,24-,25-,26+/m0/s1.

What are the key properties of 3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene?

3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene has a molecular weight of 396.64 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene is sourced from PubChem (CID 123429029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).