(8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C31H36O4 — CID 57251761

About (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57251761) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 57251761
• Molecular Formula: C31H36O4
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.26
• IUPAC Name: (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCCC#CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C
• InChI: InChI=1S/C31H36O4/c1-3-4-5-6-14-31(33)15-13-26-24-10-7-20-16-22(32)9-11-23(20)29(24)25(18-30(26,31)2)21-8-12-27-28(17-21)35-19-34-27/h8,12,16-17,24-26,33H,3-4,7,9-11,13-15,18-19H2,1-2H3/t24-,25+,26-,30-,31-/m0/s1
• InChIKey: HEFHJXUCNOUAKW-XCBJYZPPSA-N
• XLogP: 6.24
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 57251761) is (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CCCC#CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C.

What is the InChIKey of (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is HEFHJXUCNOUAKW-XCBJYZPPSA-N. The full InChI is InChI=1S/C31H36O4/c1-3-4-5-6-14-31(33)15-13-26-24-10-7-20-16-22(32)9-11-23(20)29(24)25(18-30(26,31)2)21-8-12-27-28(17-21)35-19-34-27/h8,12,16-17,24-26,33H,3-4,7,9-11,13-15,18-19H2,1-2H3/t24-,25+,26-,30-,31-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 472.63 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17R)-11-(1,3-benzodioxol-5-yl)-17-hex-2-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57251761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).