methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C35H54O7S — CID 166648686

IUPACmethyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3C(O)C[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C(C)(C)C)cc5)CC[C@]4(C)C3C[C@H](O)[C@]12C
InChIInChI=1S/C35H54O7S/c1-21(8-15-31(38)41-7)26-13-14-27-32-28(20-30(37)35(26,27)6)34(5)17-16-24(18-23(34)19-29(32)36)42-43(39,40)25-11-9-22(10-12-25)33(2,3)4/h9-12,21,23-24,26-30,32,36-37H,8,13-20H2,1-7H3/t21-,23+,24-,26-,27+,28?,29?,30+,32?,34+,35-/m1/s1
InChIKeyRCGRMVVYBVJPPA-YWAWUQQZSA-N
MW618.88 g/mol
LogP6.25
Rot. Bonds7

About methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 166648686) has the molecular formula C35H54O7S and a molecular weight of 618.88 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID166648686
Molecular FormulaC35H54O7S
Molecular Weight618.88 g/mol
Exact Mass618.36
IUPAC Namemethyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3C(O)C[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C(C)(C)C)cc5)CC[C@]4(C)C3C[C@H](O)[C@]12C
InChIInChI=1S/C35H54O7S/c1-21(8-15-31(38)41-7)26-13-14-27-32-28(20-30(37)35(26,27)6)34(5)17-16-24(18-23(34)19-29(32)36)42-43(39,40)25-11-9-22(10-12-25)33(2,3)4/h9-12,21,23-24,26-30,32,36-37H,8,13-20H2,1-7H3/t21-,23+,24-,26-,27+,28?,29?,30+,32?,34+,35-/m1/s1
InChIKeyRCGRMVVYBVJPPA-YWAWUQQZSA-N
XLogP6.25
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.88
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 22868253
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99601331
methyl (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 56605386
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134727148
methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134727149
methyl (4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 138550396
methyl (4R)-4-[(3R,5S,7S,8S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162051373
methyl (4R)-4-[(3R,5S,7R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 45039786
methyl (4S)-4-[(3R,5R,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897048
methyl 4-[(3R,10S,12S,13R)-7,12-dihydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 160829860
methyl 4-[(10S,13R)-3-amino-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146156986
methyl 4-[(3S,5S,7R,10S,12S,13R,17R)-3-amino-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 59920014

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 166648686) is methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3C(O)C[C@@H]4C[C@H](OS(=O)(=O)c5ccc(C(C)(C)C)cc5)CC[C@]4(C)C3C[C@H](O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is RCGRMVVYBVJPPA-YWAWUQQZSA-N. The full InChI is InChI=1S/C35H54O7S/c1-21(8-15-31(38)41-7)26-13-14-27-32-28(20-30(37)35(26,27)6)34(5)17-16-24(18-23(34)19-29(32)36)42-43(39,40)25-11-9-22(10-12-25)33(2,3)4/h9-12,21,23-24,26-30,32,36-37H,8,13-20H2,1-7H3/t21-,23+,24-,26-,27+,28?,29?,30+,32?,34+,35-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 618.88 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5R,7R,10S,12S,13R,14S,17R)-3-(4-tert-butylphenyl)sulfonyloxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 166648686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).