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

C27H39NO2 — CID 170306577

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

(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-[(4-methyl-3-pyridinyl)oxy]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 170306577) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-[(4-methyl-3-pyridinyl)oxy]ethyl]-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,13S,14S,17S)-10,13-dimethyl-17-[1-[(4-methyl-3-pyridinyl)oxy]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 170306577
• Molecular Formula: C27H39NO2
• Molecular Weight: 409.61 g/mol
• Exact Mass: 409.30
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-[(4-methyl-3-pyridinyl)oxy]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: Cc1ccncc1OC(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/C27H39NO2/c1-17-11-14-28-16-25(17)30-18(2)22-7-8-23-21-6-5-19-15-20(29)9-12-26(19,3)24(21)10-13-27(22,23)4/h5,11,14,16,18,20-24,29H,6-10,12-13,15H2,1-4H3/t18?,20-,21-,22+,23-,24-,26-,27+/m0/s1
• InChIKey: ZGHRTWAFNHVPSM-RUYHLHGNSA-N
• XLogP: 6.10
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.61
LogP ≤ 5	6.10
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,13S,14S,17S)-10,13-dimethyl-17-[1-[(4-methyl-3-pyridinyl)oxy]ethyl]-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,13S,14S,17S)-10,13-dimethyl-17-[1-[(4-methyl-3-pyridinyl)oxy]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 170306577) is (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-[(4-methyl-3-pyridinyl)oxy]ethyl]-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,13S,14S,17S)-10,13-dimethyl-17-[1-[(4-methyl-3-pyridinyl)oxy]ethyl]-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,13S,14S,17S)-10,13-dimethyl-17-[1-[(4-methyl-3-pyridinyl)oxy]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1ccncc1OC(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,13S,14S,17S)-10,13-dimethyl-17-[1-[(4-methyl-3-pyridinyl)oxy]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is ZGHRTWAFNHVPSM-RUYHLHGNSA-N. The full InChI is InChI=1S/C27H39NO2/c1-17-11-14-28-16-25(17)30-18(2)22-7-8-23-21-6-5-19-15-20(29)9-12-26(19,3)24(21)10-13-27(22,23)4/h5,11,14,16,18,20-24,29H,6-10,12-13,15H2,1-4H3/t18?,20-,21-,22+,23-,24-,26-,27+/m0/s1.

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

(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-[(4-methyl-3-pyridinyl)oxy]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 409.61 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-[(4-methyl-3-pyridinyl)oxy]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 170306577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).