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

C28H41NO — CID 169312552

About (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyridin-4-ylbutan-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-[(2R)-4-pyridin-4-ylbutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169312552) has the molecular formula C28H41NO and a molecular weight of 407.64 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyridin-4-ylbutan-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-[(2R)-4-pyridin-4-ylbutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 169312552
• Molecular Formula: C28H41NO
• Molecular Weight: 407.64 g/mol
• Exact Mass: 407.32
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyridin-4-ylbutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CCc1ccncc1)[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/C28H41NO/c1-19(4-5-20-12-16-29-17-13-20)24-8-9-25-23-7-6-21-18-22(30)10-14-27(21,2)26(23)11-15-28(24,25)3/h6,12-13,16-17,19,22-26,30H,4-5,7-11,14-15,18H2,1-3H3/t19-,22+,23+,24-,25+,26+,27+,28-/m1/s1
• InChIKey: UYMSSZROBUQQCS-LYLGZYPGSA-N
• XLogP: 6.59
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.64
LogP ≤ 5	6.59
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-[(2R)-4-pyridin-4-ylbutan-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-[(2R)-4-pyridin-4-ylbutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169312552) is (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyridin-4-ylbutan-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-[(2R)-4-pyridin-4-ylbutan-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-[(2R)-4-pyridin-4-ylbutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CCc1ccncc1)[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-[(2R)-4-pyridin-4-ylbutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is UYMSSZROBUQQCS-LYLGZYPGSA-N. The full InChI is InChI=1S/C28H41NO/c1-19(4-5-20-12-16-29-17-13-20)24-8-9-25-23-7-6-21-18-22(30)10-14-27(21,2)26(23)11-15-28(24,25)3/h6,12-13,16-17,19,22-26,30H,4-5,7-11,14-15,18H2,1-3H3/t19-,22+,23+,24-,25+,26+,27+,28-/m1/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyridin-4-ylbutan-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-[(2R)-4-pyridin-4-ylbutan-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 407.64 g/mol, XLogP of 6.59, 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-[(2R)-4-pyridin-4-ylbutan-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 169312552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).