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

C26H31F5O6S — CID 71499861

IUPAC[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate
SMILESC[C@]12CC[C@@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c3c(F)c(F)c(F)c(F)c3F)CC[C@@H]12
InChIInChI=1S/C26H31F5O6S/c1-25-9-7-13(37-38(33,34)35)11-12(25)3-4-14-15-5-6-17(26(15,2)10-8-16(14)25)36-24(32)18-19(27)21(29)23(31)22(30)20(18)28/h12-17H,3-11H2,1-2H3,(H,33,34,35)/t12-,13-,14+,15+,16+,17+,25+,26+/m1/s1
InChIKeyMNSGAZDSHLBMCL-VFLDMKKBSA-N
MW566.59 g/mol
LogP6.14
Rot. Bonds4

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

[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 71499861) has the molecular formula C26H31F5O6S and a molecular weight of 566.59 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate
PubChem CID71499861
Molecular FormulaC26H31F5O6S
Molecular Weight566.59 g/mol
Exact Mass566.18
IUPAC Name[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate
SMILESC[C@]12CC[C@@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c3c(F)c(F)c(F)c(F)c3F)CC[C@@H]12
InChIInChI=1S/C26H31F5O6S/c1-25-9-7-13(37-38(33,34)35)11-12(25)3-4-14-15-5-6-17(26(15,2)10-8-16(14)25)36-24(32)18-19(27)21(29)23(31)22(30)20(18)28/h12-17H,3-11H2,1-2H3,(H,33,34,35)/t12-,13-,14+,15+,16+,17+,25+,26+/m1/s1
InChIKeyMNSGAZDSHLBMCL-VFLDMKKBSA-N
XLogP6.14
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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Related Compounds

[(3R,5R,10S,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate;pyridine
CID 71533588
[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 118437353
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059
[(5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 90852707
[(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 87516194
[(3R,5R,8R,9S,10S,13S,14S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 176732186
[(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,5R,10S,13S,17S)-17-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91749005
[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 122182437
[(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,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] hydrogen sulfate
CID 99594443
[(8R,9S,10S,13S,14S)-17-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 22295342

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate (CID 71499861) is [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate is C[C@]12CC[C@@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c3c(F)c(F)c(F)c(F)c3F)CC[C@@H]12.
What is the InChIKey of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is MNSGAZDSHLBMCL-VFLDMKKBSA-N. The full InChI is InChI=1S/C26H31F5O6S/c1-25-9-7-13(37-38(33,34)35)11-12(25)3-4-14-15-5-6-17(26(15,2)10-8-16(14)25)36-24(32)18-19(27)21(29)23(31)22(30)20(18)28/h12-17H,3-11H2,1-2H3,(H,33,34,35)/t12-,13-,14+,15+,16+,17+,25+,26+/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate?
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 566.59 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 71499861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).