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

C29H46O2 — CID 101306867

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

(4S,5S,10S,13R,14R,17R)-17-[(1S)-1-(5,5-dimethyloxolan-2-yl)ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 101306867) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (4S,5S,10S,13R,14R,17R)-17-[(1S)-1-(5,5-dimethyloxolan-2-yl)ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (4S,5S,10S,13R,14R,17R)-17-[(1S)-1-(5,5-dimethyloxolan-2-yl)ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 101306867
• Molecular Formula: C29H46O2
• Molecular Weight: 426.69 g/mol
• Exact Mass: 426.35
• IUPAC Name: (4S,5S,10S,13R,14R,17R)-17-[(1S)-1-(5,5-dimethyloxolan-2-yl)ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@@H]1C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@]1(C)CC[C@H]([C@H](C)C2CCC(C)(C)O2)[C@@]1(C)CC3
• InChI: InChI=1S/C29H46O2/c1-18-20-8-9-23-22(27(20,5)15-12-24(18)30)11-17-28(6)21(10-16-29(23,28)7)19(2)25-13-14-26(3,4)31-25/h18-21,25H,8-17H2,1-7H3/t18-,19-,20-,21+,25?,27-,28+,29-/m0/s1
• InChIKey: JECACBMOJQISKJ-BWPRGTHOSA-N
• XLogP: 7.51
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.69
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5S,10S,13R,14R,17R)-17-[(1S)-1-(5,5-dimethyloxolan-2-yl)ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 101306867) is (4S,5S,10S,13R,14R,17R)-17-[(1S)-1-(5,5-dimethyloxolan-2-yl)ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (4S,5S,10S,13R,14R,17R)-17-[(1S)-1-(5,5-dimethyloxolan-2-yl)ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@H]1C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@]1(C)CC[C@H]([C@H](C)C2CCC(C)(C)O2)[C@@]1(C)CC3.

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

The InChIKey is JECACBMOJQISKJ-BWPRGTHOSA-N. The full InChI is InChI=1S/C29H46O2/c1-18-20-8-9-23-22(27(20,5)15-12-24(18)30)11-17-28(6)21(10-16-29(23,28)7)19(2)25-13-14-26(3,4)31-25/h18-21,25H,8-17H2,1-7H3/t18-,19-,20-,21+,25?,27-,28+,29-/m0/s1.

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

(4S,5S,10S,13R,14R,17R)-17-[(1S)-1-(5,5-dimethyloxolan-2-yl)ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 426.69 g/mol, XLogP of 7.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,10S,13R,14R,17R)-17-[(1S)-1-(5,5-dimethyloxolan-2-yl)ethyl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 101306867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).