[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C30H40O5S — CID 14300423

IUPAC[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CS(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H40O5S/c1-19(18-36(33,34)23-8-6-5-7-9-23)24-10-11-25-28-26(13-15-30(24,25)4)29(3)14-12-22(35-20(2)31)16-21(29)17-27(28)32/h5-9,17,19,22,24-26,28H,10-16,18H2,1-4H3/t19-,22+,24-,25+,26+,28+,29+,30-/m1/s1
InChIKeyMUEBMYQUPDIINP-RIBJYNJZSA-N
MW512.71 g/mol
LogP5.79
Rot. Bonds5

About [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 14300423) has the molecular formula C30H40O5S and a molecular weight of 512.71 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID14300423
Molecular FormulaC30H40O5S
Molecular Weight512.71 g/mol
Exact Mass512.26
IUPAC Name[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CS(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H40O5S/c1-19(18-36(33,34)23-8-6-5-7-9-23)24-10-11-25-28-26(13-15-30(24,25)4)29(3)14-12-22(35-20(2)31)16-21(29)17-27(28)32/h5-9,17,19,22,24-26,28H,10-16,18H2,1-4H3/t19-,22+,24-,25+,26+,28+,29+,30-/m1/s1
InChIKeyMUEBMYQUPDIINP-RIBJYNJZSA-N
XLogP5.79
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.71
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate
CID 44549901
[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11466987
(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-(difluoro(phenylsulfonyl)methyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl pivalate
CID 163297739
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 6,6-difluoro-6-(phenylsulfonyl)hexanoate
CID 163297748
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl 12,12-difluoro-12-(phenylsulfonyl)dodecanoate
CID 163297790
3beta-Tosyloxyandrost-5-ene-17-one
CID 13251127
Androst-5-en-3-ol-17-one tosylate
CID 88036765
3-(Benzylsulfanyl)-5-methyl-4-oxoandrost-2-en-17-yl acetate
CID 564161
(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 4-methylbenzenesulfonate
CID 262919
(13S,17S)-11-(4-ethylsulfonylphenyl)-17-methoxy-13-methyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89473045
13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 123518796
2-[4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;triphenylsulfanium
CID 158949906

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 14300423) is [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CS(=O)(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is MUEBMYQUPDIINP-RIBJYNJZSA-N. The full InChI is InChI=1S/C30H40O5S/c1-19(18-36(33,34)23-8-6-5-7-9-23)24-10-11-25-28-26(13-15-30(24,25)4)29(3)14-12-22(35-20(2)31)16-21(29)17-27(28)32/h5-9,17,19,22,24-26,28H,10-16,18H2,1-4H3/t19-,22+,24-,25+,26+,28+,29+,30-/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 512.71 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 14300423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).