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

C28H41NO2 — CID 169312397

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

(3S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169312397) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is (3S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-methyl-2-pyridinyl)oxy]propan-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,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 169312397
• Molecular Formula: C28H41NO2
• Molecular Weight: 423.64 g/mol
• Exact Mass: 423.31
• IUPAC Name: (3S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: Cc1ccnc(OC[C@@H](C)[C@H]2CC[C@H]3C4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
• InChI: InChI=1S/C28H41NO2/c1-18-11-14-29-26(15-18)31-17-19(2)23-7-8-24-22-6-5-20-16-21(30)9-12-27(20,3)25(22)10-13-28(23,24)4/h5,11,14-15,19,21-25,30H,6-10,12-13,16-17H2,1-4H3/t19-,21+,22?,23-,24+,25+,27+,28-/m1/s1
• InChIKey: UHWOZSJKCZQXFS-AAMLSXOSSA-N
• XLogP: 6.34
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.64
LogP ≤ 5	6.34
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,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-methyl-2-pyridinyl)oxy]propan-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,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169312397) is (3S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-methyl-2-pyridinyl)oxy]propan-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,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-methyl-2-pyridinyl)oxy]propan-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,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-methyl-2-pyridinyl)oxy]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1ccnc(OC[C@@H](C)[C@H]2CC[C@H]3C4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.

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

The InChIKey is UHWOZSJKCZQXFS-AAMLSXOSSA-N. The full InChI is InChI=1S/C28H41NO2/c1-18-11-14-29-26(15-18)31-17-19(2)23-7-8-24-22-6-5-20-16-21(30)9-12-27(20,3)25(22)10-13-28(23,24)4/h5,11,14-15,19,21-25,30H,6-10,12-13,16-17H2,1-4H3/t19-,21+,22?,23-,24+,25+,27+,28-/m1/s1.

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

(3S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-methyl-2-pyridinyl)oxy]propan-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 423.64 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-[(4-methyl-2-pyridinyl)oxy]propan-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 169312397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).