[(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

C31H52O5 — CID 158989869

IUPAC[(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
SMILESCCC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(CC(O)C3C4CCC(C(C)CCC(=O)OC)[C@@]4(C)CCC32)C1
InChIInChI=1S/C31H52O5/c1-8-29(3,4)28(34)36-21-13-15-30(5)20(17-21)18-25(32)27-23-11-10-22(19(2)9-12-26(33)35-7)31(23,6)16-14-24(27)30/h19-25,27,32H,8-18H2,1-7H3/t19?,20?,21-,22?,23?,24?,25?,27?,30-,31+/m0/s1
InChIKeyHFLVTNRHAAXPOU-GQOVJZDHSA-N
MW504.75 g/mol
LogP6.55
Rot. Bonds7

About [(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

[(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 (PubChem CID 158989869) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID158989869
Molecular FormulaC31H52O5
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Name[(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
SMILESCCC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(CC(O)C3C4CCC(C(C)CCC(=O)OC)[C@@]4(C)CCC32)C1
InChIInChI=1S/C31H52O5/c1-8-29(3,4)28(34)36-21-13-15-30(5)20(17-21)18-25(32)27-23-11-10-22(19(2)9-12-26(33)35-7)31(23,6)16-14-24(27)30/h19-25,27,32H,8-18H2,1-7H3/t19?,20?,21-,22?,23?,24?,25?,27?,30-,31+/m0/s1
InChIKeyHFLVTNRHAAXPOU-GQOVJZDHSA-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 [(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 with MolForge

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Related Compounds

[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-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 59957547
methyl 4-(3-ethoxycarbonyloxy-7-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 14410147
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3-[4-(dimethylamino)butanoyloxy]-7-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 170407823
[(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 (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,17R)-3,7-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 134298206
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-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 13229461
methyl 4-[(10S,13R)-3,7-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 146158549
[(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
[(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
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-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 21140625
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-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 7173505
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-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 162901995

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(CC(O)C3C4CCC(C(C)CCC(=O)OC)[C@@]4(C)CCC32)C1.
What is the InChIKey of [(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?
The InChIKey is HFLVTNRHAAXPOU-GQOVJZDHSA-N. The full InChI is InChI=1S/C31H52O5/c1-8-29(3,4)28(34)36-21-13-15-30(5)20(17-21)18-25(32)27-23-11-10-22(19(2)9-12-26(33)35-7)31(23,6)16-14-24(27)30/h19-25,27,32H,8-18H2,1-7H3/t19?,20?,21-,22?,23?,24?,25?,27?,30-,31+/m0/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 158989869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).