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

C29H43NO — CID 170306251

About (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-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)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 170306251) has the molecular formula C29H43NO and a molecular weight of 421.67 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-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)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 170306251
• Molecular Formula: C29H43NO
• Molecular Weight: 421.67 g/mol
• Exact Mass: 421.33
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: Cc1cccnc1CCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H43NO/c1-19(7-12-27-20(2)6-5-17-30-27)24-10-11-25-23-9-8-21-18-22(31)13-15-28(21,3)26(23)14-16-29(24,25)4/h5-6,8,17,19,22-26,31H,7,9-16,18H2,1-4H3/t19?,22-,23-,24+,25-,26-,28-,29+/m0/s1
• InChIKey: NBZQZSXHBHHYKZ-SWYSWKSLSA-N
• XLogP: 6.90
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.67
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
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,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-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)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 170306251) is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-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)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-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)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1cccnc1CCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is NBZQZSXHBHHYKZ-SWYSWKSLSA-N. The full InChI is InChI=1S/C29H43NO/c1-19(7-12-27-20(2)6-5-17-30-27)24-10-11-25-23-9-8-21-18-22(31)13-15-28(21,3)26(23)14-16-29(24,25)4/h5-6,8,17,19,22-26,31H,7,9-16,18H2,1-4H3/t19?,22-,23-,24+,25-,26-,28-,29+/m0/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-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)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 421.67 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 170306251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).