(3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H43NO2 — CID 170306446

About (3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 170306446) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 170306446
• Molecular Formula: C29H43NO2
• Molecular Weight: 437.67 g/mol
• Exact Mass: 437.33
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: COc1ccnc(CCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
• InChI: InChI=1S/C29H43NO2/c1-19(5-7-21-18-23(32-4)13-16-30-21)25-9-10-26-24-8-6-20-17-22(31)11-14-28(20,2)27(24)12-15-29(25,26)3/h6,13,16,18-19,22,24-27,31H,5,7-12,14-15,17H2,1-4H3/t19?,22-,24-,25+,26-,27-,28-,29+/m0/s1
• InChIKey: USHFRBPWRXEGPO-QLGSXNEWSA-N
• XLogP: 6.60
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.67
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 170306446) is (3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is COc1ccnc(CCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is USHFRBPWRXEGPO-QLGSXNEWSA-N. The full InChI is InChI=1S/C29H43NO2/c1-19(5-7-21-18-23(32-4)13-16-30-21)25-9-10-26-24-8-6-20-17-22(31)11-14-28(20,2)27(24)12-15-29(25,26)3/h6,13,16,18-19,22,24-27,31H,5,7-12,14-15,17H2,1-4H3/t19?,22-,24-,25+,26-,27-,28-,29+/m0/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 437.67 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-17-[4-(4-methoxy-2-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 170306446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).