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

C31H52O5 — CID 59899826

IUPAC[(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1CCC2(C)C(CCC3C2C[C@H](O)C2(C)C(C(C)CCC(=O)OC)CCC32)C1
InChIInChI=1S/C31H52O5/c1-8-29(3,4)28(34)36-21-15-16-30(5)20(17-21)10-11-22-24-13-12-23(19(2)9-14-27(33)35-7)31(24,6)26(32)18-25(22)30/h19-26,32H,8-18H2,1-7H3/t19?,20?,21-,22?,23?,24?,25?,26+,30?,31?/m1/s1
InChIKeyIWGSAIYHTIEWLM-CARQGKNPSA-N
MW504.75 g/mol
LogP6.55
Rot. Bonds7

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

[(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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 59899826) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is [(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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[(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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 CID59899826
Molecular FormulaC31H52O5
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Name[(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1CCC2(C)C(CCC3C2C[C@H](O)C2(C)C(C(C)CCC(=O)OC)CCC32)C1
InChIInChI=1S/C31H52O5/c1-8-29(3,4)28(34)36-21-15-16-30(5)20(17-21)10-11-22-24-13-12-23(19(2)9-14-27(33)35-7)31(24,6)26(32)18-25(22)30/h19-26,32H,8-18H2,1-7H3/t19?,20?,21-,22?,23?,24?,25?,26+,30?,31?/m1/s1
InChIKeyIWGSAIYHTIEWLM-CARQGKNPSA-N
XLogP6.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3S,10S,12S,13R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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 59957548
methyl (4R)-4-[(3R,5R,8R,9R,10S,12S,13R,14R,17S)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124915631
4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 125031902
methyl (4S)-4-[(3R,5S,8R,9R,10S,12S,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125036885
[(3R,5R,8R,10S,12S,13R,14S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 134452659
[(3R,5S,8S,9R,10S,12S,13R,14S,17R)-12-hydroxy-17-[(2S)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 11908553
ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 122182304
[(3S,10S,13R)-7-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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 158989869
[(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
methyl (4S)-4-[(5S,10S,12S,13R,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 2754263
methyl (4S)-4-[(5S,8S,9S,10S,12S,13R,14R,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11888204
methyl (4S)-4-[(5S,8R,9R,10S,12S,13R,14R,17R)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173421

Frequently Asked Questions

What is the IUPAC name of [(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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 [(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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 59899826) is [(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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 [(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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 [(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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)O[C@@H]1CCC2(C)C(CCC3C2C[C@H](O)C2(C)C(C(C)CCC(=O)OC)CCC32)C1.
What is the InChIKey of [(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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 IWGSAIYHTIEWLM-CARQGKNPSA-N. The full InChI is InChI=1S/C31H52O5/c1-8-29(3,4)28(34)36-21-15-16-30(5)20(17-21)10-11-22-24-13-12-23(19(2)9-14-27(33)35-7)31(24,6)26(32)18-25(22)30/h19-26,32H,8-18H2,1-7H3/t19?,20?,21-,22?,23?,24?,25?,26+,30?,31?/m1/s1.
What are the key properties of [(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylbutanoate?
[(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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 504.75 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,12S)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-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 59899826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).