(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C31H52O3 — CID 152907352

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-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,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 152907352) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-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,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 152907352
• Molecular Formula: C31H52O3
• Molecular Weight: 472.75 g/mol
• Exact Mass: 472.39
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CC[C@@](C)(O)C1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H52O3/c1-21(10-15-31(5,33)22-12-18-34-19-13-22)25-8-9-26-24-7-6-23-20-28(2,32)16-17-29(23,3)27(24)11-14-30(25,26)4/h6,21-22,24-27,32-33H,7-20H2,1-5H3/t21-,24+,25-,26+,27+,28+,29+,30-,31-/m1/s1
• InChIKey: UGMXFIPKQRQGQG-XDAWFLGKSA-N
• XLogP: 6.91
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.75
LogP ≤ 5	6.91
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,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-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,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 152907352) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-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,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-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,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CC[C@@](C)(O)C1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is UGMXFIPKQRQGQG-XDAWFLGKSA-N. The full InChI is InChI=1S/C31H52O3/c1-21(10-15-31(5,33)22-12-18-34-19-13-22)25-8-9-26-24-7-6-23-20-28(2,32)16-17-29(23,3)27(24)11-14-30(25,26)4/h6,21-22,24-27,32-33H,7-20H2,1-5H3/t21-,24+,25-,26+,27+,28+,29+,30-,31-/m1/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-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,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-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 472.75 g/mol, XLogP of 6.91, 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,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-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 152907352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).