(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(hydroxymethyl)-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 169312446

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(hydroxymethyl)-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-[(2R)-4-[3-(hydroxymethyl)-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 169312446) 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-[(2R)-4-[3-(hydroxymethyl)-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-[(2R)-4-[3-(hydroxymethyl)-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: 169312446
• Molecular Formula: C29H43NO2
• Molecular Weight: 437.67 g/mol
• Exact Mass: 437.33
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(hydroxymethyl)-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: C[C@H](CCc1ncccc1CO)[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/C29H43NO2/c1-19(6-11-27-20(18-31)5-4-16-30-27)24-9-10-25-23-8-7-21-17-22(32)12-14-28(21,2)26(23)13-15-29(24,25)3/h4-5,7,16,19,22-26,31-32H,6,8-15,17-18H2,1-3H3/t19-,22+,23+,24-,25+,26+,28+,29-/m1/s1
• InChIKey: ZZDJDMMSFPXVHM-HSIBUNQISA-N
• XLogP: 6.08
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• 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	6.08
H-Bond Donors ≤ 5	2
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-[(2R)-4-[3-(hydroxymethyl)-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-[(2R)-4-[3-(hydroxymethyl)-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 169312446) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(hydroxymethyl)-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-[(2R)-4-[3-(hydroxymethyl)-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-[(2R)-4-[3-(hydroxymethyl)-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 C[C@H](CCc1ncccc1CO)[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)-17-[(2R)-4-[3-(hydroxymethyl)-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 ZZDJDMMSFPXVHM-HSIBUNQISA-N. The full InChI is InChI=1S/C29H43NO2/c1-19(6-11-27-20(18-31)5-4-16-30-27)24-9-10-25-23-8-7-21-17-22(32)12-14-28(21,2)26(23)13-15-29(24,25)3/h4-5,7,16,19,22-26,31-32H,6,8-15,17-18H2,1-3H3/t19-,22+,23+,24-,25+,26+,28+,29-/m1/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(hydroxymethyl)-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-[(2R)-4-[3-(hydroxymethyl)-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 6.08, 5 rotatable bonds, 2 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-[(2R)-4-[3-(hydroxymethyl)-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 169312446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).