(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C29H43NO2 — CID 166880135

About (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 166880135) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 166880135
• Molecular Formula: C29H43NO2
• Molecular Weight: 437.67 g/mol
• Exact Mass: 437.33
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CCCC(O)c5cccnc5)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C29H43NO2/c1-27(32)15-16-29(3)22(18-27)9-11-23-24-12-10-21(28(24,2)14-13-25(23)29)7-4-8-26(31)20-6-5-17-30-19-20/h5-6,9,17,19,21,23-26,31-32H,4,7-8,10-16,18H2,1-3H3/t21-,23-,24-,25-,26?,27-,28+,29-/m0/s1
• InChIKey: CCIJPVWDNBYDBH-QXFGCTNDSA-N
• XLogP: 6.62
• 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	6.62
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,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 166880135) is (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CCCC(O)c5cccnc5)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is CCIJPVWDNBYDBH-QXFGCTNDSA-N. The full InChI is InChI=1S/C29H43NO2/c1-27(32)15-16-29(3)22(18-27)9-11-23-24-12-10-21(28(24,2)14-13-25(23)29)7-4-8-26(31)20-6-5-17-30-19-20/h5-6,9,17,19,21,23-26,31-32H,4,7-8,10-16,18H2,1-3H3/t21-,23-,24-,25-,26?,27-,28+,29-/m0/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 437.67 g/mol, XLogP of 6.62, 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,17S)-17-(4-hydroxy-4-pyridin-3-ylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 166880135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).