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

C41H64O6 — CID 155779785

IUPACethane;[(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
SMILESCC.CCOC(=O)C(CC)CCC[C@@H](C)[C@H]1CCC2C3C(OC(=O)c4ccccc4)C[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5
InChIInChI=1S/C39H58O6.C2H6/c1-6-27(35(40)42-7-2)15-11-12-26(3)30-16-17-31-34-32(18-19-38(30,31)5)37(4)20-21-39(43-22-23-44-39)25-29(37)24-33(34)45-36(41)28-13-9-8-10-14-28;1-2/h8-10,13-14,26-27,29-34H,6-7,11-12,15-25H2,1-5H3;1-2H3/t26-,27?,29+,30-,31?,32?,33?,34?,37+,38-;/m1./s1
InChIKeyACADKYWLIGGRRN-ZWVAKLTJSA-N
MW652.96 g/mol
LogP9.65
Rot. Bonds10

About 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

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 (PubChem CID 155779785) has the molecular formula C41H64O6 and a molecular weight of 652.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;[(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
PubChem CID155779785
Molecular FormulaC41H64O6
Molecular Weight652.96 g/mol
Exact Mass652.47
IUPAC Nameethane;[(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
SMILESCC.CCOC(=O)C(CC)CCC[C@@H](C)[C@H]1CCC2C3C(OC(=O)c4ccccc4)C[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5
InChIInChI=1S/C39H58O6.C2H6/c1-6-27(35(40)42-7-2)15-11-12-26(3)30-16-17-31-34-32(18-19-38(30,31)5)37(4)20-21-39(43-22-23-44-39)25-29(37)24-33(34)45-36(41)28-13-9-8-10-14-28;1-2/h8-10,13-14,26-27,29-34H,6-7,11-12,15-25H2,1-5H3;1-2H3/t26-,27?,29+,30-,31?,32?,33?,34?,37+,38-;/m1./s1
InChIKeyACADKYWLIGGRRN-ZWVAKLTJSA-N
XLogP9.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.96
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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
[(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
[(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)-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
[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 57266036
[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 70991637
[(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
[(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCOC(=O)C(CC)CCC[C@@H](C)[C@H]1CCC2C3C(OC(=O)c4ccccc4)C[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5.
What is the InChIKey of 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?
The InChIKey is ACADKYWLIGGRRN-ZWVAKLTJSA-N. The full InChI is InChI=1S/C39H58O6.C2H6/c1-6-27(35(40)42-7-2)15-11-12-26(3)30-16-17-31-34-32(18-19-38(30,31)5)37(4)20-21-39(43-22-23-44-39)25-29(37)24-33(34)45-36(41)28-13-9-8-10-14-28;1-2/h8-10,13-14,26-27,29-34H,6-7,11-12,15-25H2,1-5H3;1-2H3/t26-,27?,29+,30-,31?,32?,33?,34?,37+,38-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 652.96 g/mol, XLogP of 9.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155779785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).