[(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

C32H54O6 — CID 59957547

IUPAC[(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
SMILESCCC(C)(C)C(=O)OC1CC[C@@]2(C)C(C1)CC(O)C1C3CCC(C(C)CCC(=O)OCCO)[C@@]3(C)CCC12
InChIInChI=1S/C32H54O6/c1-7-30(3,4)29(36)38-22-12-14-31(5)21(18-22)19-26(34)28-24-10-9-23(32(24,6)15-13-25(28)31)20(2)8-11-27(35)37-17-16-33/h20-26,28,33-34H,7-19H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,28?,31-,32+/m0/s1
InChIKeyYVIQERDAXZEWCD-AAKDSVAVSA-N
MW534.78 g/mol
LogP5.92
Rot. Bonds9

About [(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

[(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 (PubChem CID 59957547) has the molecular formula C32H54O6 and a molecular weight of 534.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59957547
Molecular FormulaC32H54O6
Molecular Weight534.78 g/mol
Exact Mass534.39
IUPAC Name[(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
SMILESCCC(C)(C)C(=O)OC1CC[C@@]2(C)C(C1)CC(O)C1C3CCC(C(C)CCC(=O)OCCO)[C@@]3(C)CCC12
InChIInChI=1S/C32H54O6/c1-7-30(3,4)29(36)38-22-12-14-31(5)21(18-22)19-26(34)28-24-10-9-23(32(24,6)15-13-25(28)31)20(2)8-11-27(35)37-17-16-33/h20-26,28,33-34H,7-19H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,28?,31-,32+/m0/s1
InChIKeyYVIQERDAXZEWCD-AAKDSVAVSA-N
XLogP5.92
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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)-17-[5-(2-cyanoethoxy)-5-oxopentan-2-yl]-7,12-dihydroxy-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 59957444
[(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 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
(4R)-4-[7-hydroxy-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 59408099
(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)oxy-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]pentanoic acid
CID 67358234
butyl (4R)-4-[(3S,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 90717574
phosphonooxymethyl 4-(7-hydroxy-3-methoxy-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 134253548
[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethoxy-5-oxopentan-2-yl]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 121309378
[(3S,10S,12S,13R)-17-[5-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethylamino]-5-oxopentan-2-yl]-12-hydroxy-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-methylbutanoate;[(10S,13R)-12-hydroxy-10,13-dimethyl-17-[5-(methylsulfamoylamino)-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-methylbutanoate;[(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 90819917
[(10S,13R)-17-[5-[tert-butyl(dimethyl)silyl]oxy-5-oxopentan-2-yl]-7-hydroxy-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;[(10S,13R)-17-[5-(1-ethoxyethoxy)-5-oxopentan-2-yl]-7-hydroxy-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;[(10S,13R)-7-hydroxy-10,13-dimethyl-17-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-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-hydroxy-17-[5-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-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;[(10S,13R)-7-hydroxy-17-[5-(1-methoxy-2-methylpropan-2-yl)oxy-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;methane
CID 159309444
3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid
CID 20657302

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)(C)C(=O)OC1CC[C@@]2(C)C(C1)CC(O)C1C3CCC(C(C)CCC(=O)OCCO)[C@@]3(C)CCC12.
What is the InChIKey of [(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?
The InChIKey is YVIQERDAXZEWCD-AAKDSVAVSA-N. The full InChI is InChI=1S/C32H54O6/c1-7-30(3,4)29(36)38-22-12-14-31(5)21(18-22)19-26(34)28-24-10-9-23(32(24,6)15-13-25(28)31)20(2)8-11-27(35)37-17-16-33/h20-26,28,33-34H,7-19H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,28?,31-,32+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 534.78 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59957547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).