[(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate

C34H58O6 — CID 59957497

About [(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate

[(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate (PubChem CID 59957497) has the molecular formula C34H58O6 and a molecular weight of 562.83 g/mol. Its IUPAC name is [(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate
• PubChem CID: 59957497
• Molecular Formula: C34H58O6
• Molecular Weight: 562.83 g/mol
• Exact Mass: 562.42
• IUPAC Name: [(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1CC[C@@]2(C)C(C1)CC(O)C1C2CC(O)[C@]2(C)C(C(C)CCC(=O)OC(C)(C)C)CCC12
• InChI: InChI=1S/C34H58O6/c1-10-32(6,7)30(38)39-22-15-16-33(8)21(17-22)18-26(35)29-24-13-12-23(34(24,9)27(36)19-25(29)33)20(2)11-14-28(37)40-31(3,4)5/h20-27,29,35-36H,10-19H2,1-9H3/t20?,21?,22?,23?,24?,25?,26?,27?,29?,33-,34+/m0/s1
• InChIKey: GTSWINJIRAZDGG-IDNUXDKNSA-N
• XLogP: 6.69
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.83
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate?

The IUPAC name of [(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate (CID 59957497) is [(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC[C@@]2(C)C(C1)CC(O)C1C2CC(O)[C@]2(C)C(C(C)CCC(=O)OC(C)(C)C)CCC12.

What is the InChIKey of [(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate?

The InChIKey is GTSWINJIRAZDGG-IDNUXDKNSA-N. The full InChI is InChI=1S/C34H58O6/c1-10-32(6,7)30(38)39-22-15-16-33(8)21(17-22)18-26(35)29-24-13-12-23(34(24,9)27(36)19-25(29)33)20(2)11-14-28(37)40-31(3,4)5/h20-27,29,35-36H,10-19H2,1-9H3/t20?,21?,22?,23?,24?,25?,26?,27?,29?,33-,34+/m0/s1.

What are the key properties of [(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate?

[(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate has a molecular weight of 562.83 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,13R)-7,12-dihydroxy-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59957497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).