[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C30H44O5S — CID 57373523

IUPAC[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H44O5S/c1-19-6-9-24(10-7-19)36(32,33)35-20(2)26-12-13-27-25-11-8-22-18-23(34-21(3)31)14-16-29(22,4)28(25)15-17-30(26,27)5/h6-7,9-10,20,22-23,25-28H,8,11-18H2,1-5H3/t20?,22?,23?,25-,26+,27-,28-,29-,30+/m0/s1
InChIKeyXANCCOFHPDYKLX-NMFKGQOMSA-N
MW516.74 g/mol
LogP6.68
Rot. Bonds5

About [(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 57373523) has the molecular formula C30H44O5S and a molecular weight of 516.74 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID57373523
Molecular FormulaC30H44O5S
Molecular Weight516.74 g/mol
Exact Mass516.29
IUPAC Name[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H44O5S/c1-19-6-9-24(10-7-19)36(32,33)35-20(2)26-12-13-27-25-11-8-22-18-23(34-21(3)31)14-16-29(22,4)28(25)15-17-30(26,27)5/h6-7,9-10,20,22-23,25-28H,8,11-18H2,1-5H3/t20?,22?,23?,25-,26+,27-,28-,29-,30+/m0/s1
InChIKeyXANCCOFHPDYKLX-NMFKGQOMSA-N
XLogP6.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.74
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 620570
[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-hydroxy-10,13-dimethyl-16-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101106941
[17-(1-acetamidoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162922681
[(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
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[(5S)-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-3-yl] 4-methylbenzenesulfonate
CID 45044216
[(3R,5S,8R,9R,10S,13S,14R,17S)-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-3-yl] 4-methylbenzenesulfonate
CID 125034244
[(8R,9S,10S,13R,14S,17R)-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-3-yl] 4-methylbenzenesulfonate
CID 21140217
[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
CID 101007001
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-sulfooxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 12962238
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081386
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163188260

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 57373523) is [(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is XANCCOFHPDYKLX-NMFKGQOMSA-N. The full InChI is InChI=1S/C30H44O5S/c1-19-6-9-24(10-7-19)36(32,33)35-20(2)26-12-13-27-25-11-8-22-18-23(34-21(3)31)14-16-29(22,4)28(25)15-17-30(26,27)5/h6-7,9-10,20,22-23,25-28H,8,11-18H2,1-5H3/t20?,22?,23?,25-,26+,27-,28-,29-,30+/m0/s1.
What are the key properties of [(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 516.74 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 57373523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).