(3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

C38H64N2O — CID 161368624

About (3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

(3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 161368624) has the molecular formula C38H64N2O and a molecular weight of 564.94 g/mol. Its IUPAC name is (3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

• Compound Name: (3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• PubChem CID: 161368624
• Molecular Formula: C38H64N2O
• Molecular Weight: 564.94 g/mol
• Exact Mass: 564.50
• IUPAC Name: (3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• SMILES: CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@@H](NCCCCCCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C38H64N2O/c1-27(2)13-12-14-28(3)32-17-18-33-36-34(20-22-38(32,33)5)37(4)21-19-31(25-29(37)26-35(36)41)40-23-10-7-6-8-15-30-16-9-11-24-39-30/h9,11,16,24,27-29,31-36,40-41H,6-8,10,12-15,17-23,25-26H2,1-5H3/t28-,29?,31-,32+,33-,34-,35+,36-,37-,38+/m0/s1
• InChIKey: OQTKCZZGPLRGRN-LDIVXOGASA-N
• XLogP: 9.23
• TPSA: 45.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.94
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

The IUPAC name of (3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 161368624) is (3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

What is the SMILES notation for (3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

The canonical SMILES for (3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@@H](NCCCCCCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

The InChIKey is OQTKCZZGPLRGRN-LDIVXOGASA-N. The full InChI is InChI=1S/C38H64N2O/c1-27(2)13-12-14-28(3)32-17-18-33-36-34(20-22-38(32,33)5)37(4)21-19-31(25-29(37)26-35(36)41)40-23-10-7-6-8-15-30-16-9-11-24-39-30/h9,11,16,24,27-29,31-36,40-41H,6-8,10,12-15,17-23,25-26H2,1-5H3/t28-,29?,31-,32+,33-,34-,35+,36-,37-,38+/m0/s1.

What are the key properties of (3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

(3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 564.94 g/mol, XLogP of 9.23, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-(6-pyridin-2-ylhexylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 161368624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).