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

C28H40O5S — CID 125031439

IUPAC[(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)cc1
InChIInChI=1S/C28H40O5S/c1-19-4-7-21(8-5-19)34(29,30)33-25-11-10-23-22-9-6-20-12-15-28(31-16-17-32-28)18-27(20,3)24(22)13-14-26(23,25)2/h4-5,7-8,20,22-25H,6,9-18H2,1-3H3/t20-,22-,23+,24-,25+,26-,27-/m0/s1
InChIKeyOJMNATGGORNTTE-MUMZUMCZSA-N
MW488.69 g/mol
LogP5.85
Rot. Bonds3

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

[(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate (PubChem CID 125031439) has the molecular formula C28H40O5S and a molecular weight of 488.69 g/mol. Its IUPAC name is [(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate
PubChem CID125031439
Molecular FormulaC28H40O5S
Molecular Weight488.69 g/mol
Exact Mass488.26
IUPAC Name[(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)cc1
InChIInChI=1S/C28H40O5S/c1-19-4-7-21(8-5-19)34(29,30)33-25-11-10-23-22-9-6-20-12-15-28(31-16-17-32-28)18-27(20,3)24(22)13-14-26(23,25)2/h4-5,7-8,20,22-25H,6,9-18H2,1-3H3/t20-,22-,23+,24-,25+,26-,27-/m0/s1
InChIKeyOJMNATGGORNTTE-MUMZUMCZSA-N
XLogP5.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.69
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 45043739
[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 2754231
[(5R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 90350306
[(5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 162811468
[(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 162811467
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 11867758
[[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide
CID 163140269
(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol
CID 125028227
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 11944635
[(3S,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 124912127
[(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate
CID 125030079

Frequently Asked Questions

What is the IUPAC name of [(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate (CID 125031439) is [(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)cc1.
What is the InChIKey of [(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate?
The InChIKey is OJMNATGGORNTTE-MUMZUMCZSA-N. The full InChI is InChI=1S/C28H40O5S/c1-19-4-7-21(8-5-19)34(29,30)33-25-11-10-23-22-9-6-20-12-15-28(31-16-17-32-28)18-27(20,3)24(22)13-14-26(23,25)2/h4-5,7-8,20,22-25H,6,9-18H2,1-3H3/t20-,22-,23+,24-,25+,26-,27-/m0/s1.
What are the key properties of [(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate?
[(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate has a molecular weight of 488.69 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 125031439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).