[(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

C38H56O5S — CID 169109551

IUPAC[(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
SMILESCCOC(=O)C(C)CCC[C@@H](C)C1CCC2C3C(OC(=O)c4ccccc4)C[C@H]4CC5(CCC4(C)C3CCC21C)OCCS5
InChIInChI=1S/C38H56O5S/c1-6-41-34(39)26(3)12-10-11-25(2)29-15-16-30-33-31(17-18-37(29,30)5)36(4)19-20-38(42-21-22-44-38)24-28(36)23-32(33)43-35(40)27-13-8-7-9-14-27/h7-9,13-14,25-26,28-33H,6,10-12,15-24H2,1-5H3/t25-,26?,28+,29?,30?,31?,32?,33?,36?,37?,38?/m1/s1
InChIKeyRPQVKFOKVTYRDX-BCZXKVTISA-N
MW624.93 g/mol
LogP8.95
Rot. Bonds9

About [(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

[(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 (PubChem CID 169109551) has the molecular formula C38H56O5S and a molecular weight of 624.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID169109551
Molecular FormulaC38H56O5S
Molecular Weight624.93 g/mol
Exact Mass624.38
IUPAC Name[(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
SMILESCCOC(=O)C(C)CCC[C@@H](C)C1CCC2C3C(OC(=O)c4ccccc4)C[C@H]4CC5(CCC4(C)C3CCC21C)OCCS5
InChIInChI=1S/C38H56O5S/c1-6-41-34(39)26(3)12-10-11-25(2)29-15-16-30-33-31(17-18-37(29,30)5)36(4)19-20-38(42-21-22-44-38)24-28(36)23-32(33)43-35(40)27-13-8-7-9-14-27/h7-9,13-14,25-26,28-33H,6,10-12,15-24H2,1-5H3/t25-,26?,28+,29?,30?,31?,32?,33?,36?,37?,38?/m1/s1
InChIKeyRPQVKFOKVTYRDX-BCZXKVTISA-N
XLogP8.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.93
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

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
(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
(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
[(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
[(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
[(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
[(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
[(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 158608870
[(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
[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125031557
[7-ethoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 4307655

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)C(C)CCC[C@@H](C)C1CCC2C3C(OC(=O)c4ccccc4)C[C@H]4CC5(CCC4(C)C3CCC21C)OCCS5.
What is the InChIKey of [(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?
The InChIKey is RPQVKFOKVTYRDX-BCZXKVTISA-N. The full InChI is InChI=1S/C38H56O5S/c1-6-41-34(39)26(3)12-10-11-25(2)29-15-16-30-33-31(17-18-37(29,30)5)36(4)19-20-38(42-21-22-44-38)24-28(36)23-32(33)43-35(40)27-13-8-7-9-14-27/h7-9,13-14,25-26,28-33H,6,10-12,15-24H2,1-5H3/t25-,26?,28+,29?,30?,31?,32?,33?,36?,37?,38?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 624.93 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 169109551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).