methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate

C33H48O6S — CID 130196888

IUPACmethyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate
SMILESCC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H]12
InChIInChI=1S/C33H48O6S/c1-7-24-28-19-22(39-40(36,37)23-10-8-20(2)9-11-23)14-16-33(28,5)27-15-17-32(4)25(21(3)18-29(34)38-6)12-13-26(32)30(27)31(24)35/h8-11,21-22,24-28,30H,7,12-19H2,1-6H3/t21-,22-,24-,25-,26?,27?,28+,30?,32-,33-/m1/s1
InChIKeyKGAYLSVRVQPCCK-UMPGZEOXSA-N
MW572.81 g/mol
LogP6.74
Rot. Bonds7

About methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate

methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate (PubChem CID 130196888) has the molecular formula C33H48O6S and a molecular weight of 572.81 g/mol. Its IUPAC name is methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate
PubChem CID130196888
Molecular FormulaC33H48O6S
Molecular Weight572.81 g/mol
Exact Mass572.32
IUPAC Namemethyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate
SMILESCC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H]12
InChIInChI=1S/C33H48O6S/c1-7-24-28-19-22(39-40(36,37)23-10-8-20(2)9-11-23)14-16-33(28,5)27-15-17-32(4)25(21(3)18-29(34)38-6)12-13-26(32)30(27)31(24)35/h8-11,21-22,24-28,30H,7,12-19H2,1-6H3/t21-,22-,24-,25-,26?,27?,28+,30?,32-,33-/m1/s1
InChIKeyKGAYLSVRVQPCCK-UMPGZEOXSA-N
XLogP6.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.81
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate?
The IUPAC name of methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate (CID 130196888) is methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate.
What is the SMILES notation for methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate?
The canonical SMILES for methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate is CC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H]12.
What is the InChIKey of methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate?
The InChIKey is KGAYLSVRVQPCCK-UMPGZEOXSA-N. The full InChI is InChI=1S/C33H48O6S/c1-7-24-28-19-22(39-40(36,37)23-10-8-20(2)9-11-23)14-16-33(28,5)27-15-17-32(4)25(21(3)18-29(34)38-6)12-13-26(32)30(27)31(24)35/h8-11,21-22,24-28,30H,7,12-19H2,1-6H3/t21-,22-,24-,25-,26?,27?,28+,30?,32-,33-/m1/s1.
What are the key properties of methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate?
methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate has a molecular weight of 572.81 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-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]butanoate is sourced from PubChem (CID 130196888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).