[2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate

C29H33ClO9S — CID 88777729

IUPAC[2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate
SMILESCOC(=O)O[C@]1(C(=O)COS(=O)(=O)c2ccc(Cl)cc2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C29H33ClO9S/c1-27-12-10-19(31)14-17(27)4-9-21-22-11-13-29(39-26(34)37-3,28(22,2)15-23(32)25(21)27)24(33)16-38-40(35,36)20-7-5-18(30)6-8-20/h5-8,14,21-22,25H,4,9-13,15-16H2,1-3H3/t21-,22-,25+,27-,28-,29-/m0/s1
InChIKeyWDTINAFAGRSZPE-URGFCHFESA-N
MW593.09 g/mol
LogP4.85
Rot. Bonds6

About [2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate

[2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate (PubChem CID 88777729) has the molecular formula C29H33ClO9S and a molecular weight of 593.09 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate
PubChem CID88777729
Molecular FormulaC29H33ClO9S
Molecular Weight593.09 g/mol
Exact Mass592.15
IUPAC Name[2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate
SMILESCOC(=O)O[C@]1(C(=O)COS(=O)(=O)c2ccc(Cl)cc2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C29H33ClO9S/c1-27-12-10-19(31)14-17(27)4-9-21-22-11-13-29(39-26(34)37-3,28(22,2)15-23(32)25(21)27)24(33)16-38-40(35,36)20-7-5-18(30)6-8-20/h5-8,14,21-22,25H,4,9-13,15-16H2,1-3H3/t21-,22-,25+,27-,28-,29-/m0/s1
InChIKeyWDTINAFAGRSZPE-URGFCHFESA-N
XLogP4.85
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.09
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate with MolForge

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Related Compounds

(8S,9R,10R,13S,14S)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67120977
[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
CID 22813914
[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 22813890
[2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-propoxycarbonyloxy-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 22814072
[2-[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 22813867
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;sulfuric acid
CID 67204498
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
O-methyl [2-[(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylmethanethioate
CID 25423458
[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 57252732
[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 22798132

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate (CID 88777729) is [2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate is COC(=O)O[C@]1(C(=O)COS(=O)(=O)c2ccc(Cl)cc2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C.
What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate?
The InChIKey is WDTINAFAGRSZPE-URGFCHFESA-N. The full InChI is InChI=1S/C29H33ClO9S/c1-27-12-10-19(31)14-17(27)4-9-21-22-11-13-29(39-26(34)37-3,28(22,2)15-23(32)25(21)27)24(33)16-38-40(35,36)20-7-5-18(30)6-8-20/h5-8,14,21-22,25H,4,9-13,15-16H2,1-3H3/t21-,22-,25+,27-,28-,29-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate?
[2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate has a molecular weight of 593.09 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 88777729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).