ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate

C29H46O4 — CID 123133938

About ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate

ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (PubChem CID 123133938) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.

Molecular Properties

• Compound Name: ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
• PubChem CID: 123133938
• Molecular Formula: C29H46O4
• Molecular Weight: 458.68 g/mol
• Exact Mass: 458.34
• IUPAC Name: ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
• SMILES: CC.C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1
• InChI: InChI=1S/C27H40O4.C2H6/c1-26-16-14-22(28)25(30)21(26)9-8-18-19-10-11-23(27(19,2)15-13-20(18)26)31-24(29)12-7-17-5-3-4-6-17;1-2/h17-20,23,30H,3-16H2,1-2H3;1-2H3/t18-,19-,20-,23-,26+,27-;/m0./s1
• InChIKey: QYGHZUWEEKSESL-QLJXCXCVSA-N
• XLogP: 7.31
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.68
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?

The IUPAC name of ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (CID 123133938) is ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.

What is the SMILES notation for ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?

The canonical SMILES for ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate is CC.C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1.

What is the InChIKey of ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?

The InChIKey is QYGHZUWEEKSESL-QLJXCXCVSA-N. The full InChI is InChI=1S/C27H40O4.C2H6/c1-26-16-14-22(28)25(30)21(26)9-8-18-19-10-11-23(27(19,2)15-13-20(18)26)31-24(29)12-7-17-5-3-4-6-17;1-2/h17-20,23,30H,3-16H2,1-2H3;1-2H3/t18-,19-,20-,23-,26+,27-;/m0./s1.

What are the key properties of ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?

ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate has a molecular weight of 458.68 g/mol, XLogP of 7.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 123133938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).