(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H39NO3 — CID 169311871

About (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-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,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169311871) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-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,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 169311871
• Molecular Formula: C27H39NO3
• Molecular Weight: 425.61 g/mol
• Exact Mass: 425.29
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-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](Oc1ccc(CO)nc1)[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/C27H39NO3/c1-17(31-21-6-5-19(16-29)28-15-21)23-8-9-24-22-7-4-18-14-20(30)10-12-26(18,2)25(22)11-13-27(23,24)3/h4-6,15,17,20,22-25,29-30H,7-14,16H2,1-3H3/t17-,20-,22-,23+,24-,25-,26-,27+/m0/s1
• InChIKey: FLEQWASKRYTXSA-JYHREAJASA-N
• XLogP: 5.28
• TPSA: 62.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-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,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169311871) is (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-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,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-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,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-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](Oc1ccc(CO)nc1)[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)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-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 FLEQWASKRYTXSA-JYHREAJASA-N. The full InChI is InChI=1S/C27H39NO3/c1-17(31-21-6-5-19(16-29)28-15-21)23-8-9-24-22-7-4-18-14-20(30)10-12-26(18,2)25(22)11-13-27(23,24)3/h4-6,15,17,20,22-25,29-30H,7-14,16H2,1-3H3/t17-,20-,22-,23+,24-,25-,26-,27+/m0/s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-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,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-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 425.61 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-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 169311871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).