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

C27H27ClO4 — CID 56982996

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

(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 56982996) has the molecular formula C27H27ClO4 and a molecular weight of 450.96 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-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,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 56982996
• Molecular Formula: C27H27ClO4
• Molecular Weight: 450.96 g/mol
• Exact Mass: 450.16
• IUPAC Name: (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C[C@H](c3ccc4c(c3)OCO4)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCl
• InChI: InChI=1S/C27H27ClO4/c1-26-14-21(17-3-7-23-24(13-17)32-15-31-23)25-19-6-4-18(29)12-16(19)2-5-20(25)22(26)8-9-27(26,30)10-11-28/h3,7,12-13,20-22,30H,2,4-6,8-9,14-15H2,1H3/t20-,21+,22-,26-,27+/m0/s1
• InChIKey: LIKODACUQBRIOE-KDPBODAISA-N
• XLogP: 5.25
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.96
LogP ≤ 5	5.25
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,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-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,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 56982996) is (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-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,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-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,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc4c(c3)OCO4)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCl.

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

The InChIKey is LIKODACUQBRIOE-KDPBODAISA-N. The full InChI is InChI=1S/C27H27ClO4/c1-26-14-21(17-3-7-23-24(13-17)32-15-31-23)25-19-6-4-18(29)12-16(19)2-5-20(25)22(26)8-9-27(26,30)10-11-28/h3,7,12-13,20-22,30H,2,4-6,8-9,14-15H2,1H3/t20-,21+,22-,26-,27+/m0/s1.

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

(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 450.96 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(2-chloroethynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56982996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).