1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium

C46H59F3O8S2 — CID 157404403

IUPAC1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium
SMILESC[C@H](CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H45F3O8S.C18H15S/c1-15(4-7-24(35)39-11-9-22(29)28(30,31)40(36,37)38)18-5-6-19-25-20(14-23(34)27(18,19)3)26(2)10-8-17(32)12-16(26)13-21(25)33;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h15-23,25,32-34H,4-14H2,1-3H3,(H,36,37,38);1-15H/q;+1/p-1/t15-,16?,17-,18-,19?,20?,21?,22?,23+,25?,26+,27-;/m1./s1
InChIKeyBNNYYGBDRXGMMI-FKFPRCSISA-M
MW861.10 g/mol
LogP8.56
Rot. Bonds12

About 1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium

1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium (PubChem CID 157404403) has the molecular formula C46H59F3O8S2 and a molecular weight of 861.10 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium
PubChem CID157404403
Molecular FormulaC46H59F3O8S2
Molecular Weight861.10 g/mol
Exact Mass860.36
IUPAC Name1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium
SMILESC[C@H](CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H45F3O8S.C18H15S/c1-15(4-7-24(35)39-11-9-22(29)28(30,31)40(36,37)38)18-5-6-19-25-20(14-23(34)27(18,19)3)26(2)10-8-17(32)12-16(26)13-21(25)33;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h15-23,25,32-34H,4-14H2,1-3H3,(H,36,37,38);1-15H/q;+1/p-1/t15-,16?,17-,18-,19?,20?,21?,22?,23+,25?,26+,27-;/m1./s1
InChIKeyBNNYYGBDRXGMMI-FKFPRCSISA-M
XLogP8.56
TPSA144.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.10
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium (CID 157404403) is 1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium is C[C@H](CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium?
The InChIKey is BNNYYGBDRXGMMI-FKFPRCSISA-M. The full InChI is InChI=1S/C28H45F3O8S.C18H15S/c1-15(4-7-24(35)39-11-9-22(29)28(30,31)40(36,37)38)18-5-6-19-25-20(14-23(34)27(18,19)3)26(2)10-8-17(32)12-16(26)13-21(25)33;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h15-23,25,32-34H,4-14H2,1-3H3,(H,36,37,38);1-15H/q;+1/p-1/t15-,16?,17-,18-,19?,20?,21?,22?,23+,25?,26+,27-;/m1./s1.
What are the key properties of 1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium?
1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium has a molecular weight of 861.10 g/mol, XLogP of 8.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-[(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]pentanoyl]oxybutane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 157404403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).