methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C32H46O6S — CID 146256988

IUPACmethyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H46O6S/c1-20-6-9-24(10-7-20)39(35,36)38-23-14-16-31(3)22(18-23)19-28(33)30-26-12-11-25(21(2)8-13-29(34)37-5)32(26,4)17-15-27(30)31/h6-7,9-10,21-23,25-27,30H,8,11-19H2,1-5H3/t21?,22-,23+,25+,26-,27-,30-,31-,32+/m0/s1
InChIKeyMFXMDEXYTKQVHP-GZHPMYDRSA-N
MW558.78 g/mol
LogP6.50
Rot. Bonds7

About methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 146256988) has the molecular formula C32H46O6S and a molecular weight of 558.78 g/mol. Its IUPAC name is methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID146256988
Molecular FormulaC32H46O6S
Molecular Weight558.78 g/mol
Exact Mass558.30
IUPAC Namemethyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H46O6S/c1-20-6-9-24(10-7-20)39(35,36)38-23-14-16-31(3)22(18-23)19-28(33)30-26-12-11-25(21(2)8-13-29(34)37-5)32(26,4)17-15-27(30)31/h6-7,9-10,21-23,25-27,30H,8,11-19H2,1-5H3/t21?,22-,23+,25+,26-,27-,30-,31-,32+/m0/s1
InChIKeyMFXMDEXYTKQVHP-GZHPMYDRSA-N
XLogP6.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 146256988) is methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is MFXMDEXYTKQVHP-GZHPMYDRSA-N. The full InChI is InChI=1S/C32H46O6S/c1-20-6-9-24(10-7-20)39(35,36)38-23-14-16-31(3)22(18-23)19-28(33)30-26-12-11-25(21(2)8-13-29(34)37-5)32(26,4)17-15-27(30)31/h6-7,9-10,21-23,25-27,30H,8,11-19H2,1-5H3/t21?,22-,23+,25+,26-,27-,30-,31-,32+/m0/s1.
What are the key properties of methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 558.78 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 146256988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).