[(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane

C37H58O5 — CID 158915879

IUPAC[(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane
SMILESC.CC(C)[C@H](O)CCC(C)[C@H]1CCC2C3C(OC(=O)c4ccccc4)C[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5
InChIInChI=1S/C36H54O5.CH4/c1-23(2)30(37)14-11-24(3)27-12-13-28-32-29(15-16-35(27,28)5)34(4)17-18-36(39-19-20-40-36)22-26(34)21-31(32)41-33(38)25-9-7-6-8-10-25;/h6-10,23-24,26-32,37H,11-22H2,1-5H3;1H4/t24?,26-,27+,28?,29?,30+,31?,32?,34-,35+;/m0./s1
InChIKeyJHFKEDYGGNGTSQ-KINCYREHSA-N
MW582.87 g/mol
LogP8.29
Rot. Bonds7

About [(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane

[(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane (PubChem CID 158915879) has the molecular formula C37H58O5 and a molecular weight of 582.87 g/mol. Its IUPAC name is [(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane.

Molecular Properties

Compound Name[(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane
PubChem CID158915879
Molecular FormulaC37H58O5
Molecular Weight582.87 g/mol
Exact Mass582.43
IUPAC Name[(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane
SMILESC.CC(C)[C@H](O)CCC(C)[C@H]1CCC2C3C(OC(=O)c4ccccc4)C[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5
InChIInChI=1S/C36H54O5.CH4/c1-23(2)30(37)14-11-24(3)27-12-13-28-32-29(15-16-35(27,28)5)34(4)17-18-36(39-19-20-40-36)22-26(34)21-31(32)41-33(38)25-9-7-6-8-10-25;/h6-10,23-24,26-32,37H,11-22H2,1-5H3;1H4/t24?,26-,27+,28?,29?,30+,31?,32?,34-,35+;/m0./s1
InChIKeyJHFKEDYGGNGTSQ-KINCYREHSA-N
XLogP8.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane with MolForge

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Related Compounds

(2R,6R)-6-[(5S,7R)-7-benzoyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylheptanoic acid
CID 170071186
(2R,6R)-6-[(5S,7R,10S,13R,17R)-7-benzoyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylheptanoic acid
CID 169109552
ethane;[(5S,7R,10S,13R,17R)-17-[(2R)-6-ethoxycarbonyloctan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate
CID 155779785
[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 67626231
[(5S)-17-[(2R)-7-ethoxy-6-methyl-7-oxoheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxathiolane]-7-yl] benzoate
CID 169109551
[(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 11814075
[(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 170064967
(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentan-1-ol
CID 11442660
(5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 154627034
(10S,13R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 142092235
(5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 142092230
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124905894

Frequently Asked Questions

What is the IUPAC name of [(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane?
The IUPAC name of [(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane (CID 158915879) is [(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane.
What is the SMILES notation for [(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane?
The canonical SMILES for [(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane is C.CC(C)[C@H](O)CCC(C)[C@H]1CCC2C3C(OC(=O)c4ccccc4)C[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5.
What is the InChIKey of [(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane?
The InChIKey is JHFKEDYGGNGTSQ-KINCYREHSA-N. The full InChI is InChI=1S/C36H54O5.CH4/c1-23(2)30(37)14-11-24(3)27-12-13-28-32-29(15-16-35(27,28)5)34(4)17-18-36(39-19-20-40-36)22-26(34)21-31(32)41-33(38)25-9-7-6-8-10-25;/h6-10,23-24,26-32,37H,11-22H2,1-5H3;1H4/t24?,26-,27+,28?,29?,30+,31?,32?,34-,35+;/m0./s1.
What are the key properties of [(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane?
[(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane has a molecular weight of 582.87 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane is sourced from PubChem (CID 158915879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).