(5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C29H46O4 — CID 162919395

About (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 162919395) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 162919395
• Molecular Formula: C29H46O4
• Molecular Weight: 458.68 g/mol
• Exact Mass: 458.34
• IUPAC Name: (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC1(C)OC[C@H]([C@@H]2CC[C@@H]3C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]32C)C[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C29H46O4/c1-26(2)23-10-7-18-20-9-8-19(17-15-22(30)25(32)27(3,4)33-16-17)28(20,5)13-11-21(18)29(23,6)14-12-24(26)31/h7,17,19-23,25,30,32H,8-16H2,1-6H3/t17-,19+,20-,21+,22-,23+,25+,28+,29-/m1/s1
• InChIKey: DIWBDVYNFMQRNC-CENHRWLLSA-N
• XLogP: 5.31
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.68
LogP ≤ 5	5.31
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 (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 162919395) is (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC1(C)OC[C@H]([C@@H]2CC[C@@H]3C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]32C)C[C@@H](O)[C@@H]1O.

What is the InChIKey of (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is DIWBDVYNFMQRNC-CENHRWLLSA-N. The full InChI is InChI=1S/C29H46O4/c1-26(2)23-10-7-18-20-9-8-19(17-15-22(30)25(32)27(3,4)33-16-17)28(20,5)13-11-21(18)29(23,6)14-12-24(26)31/h7,17,19-23,25,30,32H,8-16H2,1-6H3/t17-,19+,20-,21+,22-,23+,25+,28+,29-/m1/s1.

What are the key properties of (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 458.68 g/mol, XLogP of 5.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162919395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).