[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

C32H38O9S — CID 22814072

IUPAC[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
SMILESCCCOC(=O)O[C@]1(C(=O)COS(=O)(=O)c2ccc(C)cc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C32H38O9S/c1-5-16-39-29(36)41-32(27(35)19-40-42(37,38)23-9-6-20(2)7-10-23)15-13-25-24-11-8-21-17-22(33)12-14-30(21,3)28(24)26(34)18-31(25,32)4/h6-7,9-10,12,14,17,24-25,28H,5,8,11,13,15-16,18-19H2,1-4H3/t24-,25-,28+,30-,31-,32-/m0/s1
InChIKeyWRSDJWSQIYVVQU-OQEVNZEUSA-N
MW598.71 g/mol
LogP5.06
Rot. Bonds8

About [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

[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 (PubChem CID 22814072) has the molecular formula C32H38O9S and a molecular weight of 598.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID22814072
Molecular FormulaC32H38O9S
Molecular Weight598.71 g/mol
Exact Mass598.22
IUPAC Name[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
SMILESCCCOC(=O)O[C@]1(C(=O)COS(=O)(=O)c2ccc(C)cc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C32H38O9S/c1-5-16-39-29(36)41-32(27(35)19-40-42(37,38)23-9-6-20(2)7-10-23)15-13-25-24-11-8-21-17-22(33)12-14-30(21,3)28(24)26(34)18-31(25,32)4/h6-7,9-10,12,14,17,24-25,28H,5,8,11,13,15-16,18-19H2,1-4H3/t24-,25-,28+,30-,31-,32-/m0/s1
InChIKeyWRSDJWSQIYVVQU-OQEVNZEUSA-N
XLogP5.06
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 22814070
[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] pentanoate
CID 22814073
[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22814047
[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] 3-cyclopentylpropanoate
CID 70586211
[(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate
CID 88754778
[(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
[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-[2-(2-phenylacetyl)oxyacetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 20747206
[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
[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
[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
17-(ethoxyphosphanylmethoxy)-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 142963621
[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11-hydroxy-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88763768

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCOC(=O)O[C@]1(C(=O)COS(=O)(=O)c2ccc(C)cc2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C.
What is the InChIKey of [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?
The InChIKey is WRSDJWSQIYVVQU-OQEVNZEUSA-N. The full InChI is InChI=1S/C32H38O9S/c1-5-16-39-29(36)41-32(27(35)19-40-42(37,38)23-9-6-20(2)7-10-23)15-13-25-24-11-8-21-17-22(33)12-14-30(21,3)28(24)26(34)18-31(25,32)4/h6-7,9-10,12,14,17,24-25,28H,5,8,11,13,15-16,18-19H2,1-4H3/t24-,25-,28+,30-,31-,32-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 598.71 g/mol, XLogP of 5.06, 8 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)-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 is sourced from PubChem (CID 22814072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).