(3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H41NO — CID 67225181

About (3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67225181) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is (3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 67225181
• Molecular Formula: C25H41NO
• Molecular Weight: 371.61 g/mol
• Exact Mass: 371.32
• IUPAC Name: (3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H]1CC2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(C4CCCNC4)=CC[C@H]3[C@H]12
• InChI: InChI=1S/C25H41NO/c1-16-13-18-14-19(27)8-10-24(18,2)22-9-11-25(3)20(6-7-21(25)23(16)22)17-5-4-12-26-15-17/h6,16-19,21-23,26-27H,4-5,7-15H2,1-3H3/t16-,17?,18?,19-,21-,22-,23-,24-,25+/m0/s1
• InChIKey: SKHHTUCFKLFTNK-OTOURJPDSA-N
• XLogP: 5.17
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
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,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67225181) is (3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H]1CC2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(C4CCCNC4)=CC[C@H]3[C@H]12.

What is the InChIKey of (3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is SKHHTUCFKLFTNK-OTOURJPDSA-N. The full InChI is InChI=1S/C25H41NO/c1-16-13-18-14-19(27)8-10-24(18,2)22-9-11-25(3)20(6-7-21(25)23(16)22)17-5-4-12-26-15-17/h6,16-19,21-23,26-27H,4-5,7-15H2,1-3H3/t16-,17?,18?,19-,21-,22-,23-,24-,25+/m0/s1.

What are the key properties of (3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 371.61 g/mol, XLogP of 5.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-piperidin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67225181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).