(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium

C45H49F5O8S2 — CID 87433264

IUPAC(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium
SMILESC[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)C(C(C(F)(F)F)C(F)(F)S(=O)(=O)O)C[C@]4(C)C3CC(=O)[C@@]21C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H35F5O8S.C18H15S/c1-12(4-7-21(36)37)15-5-6-16-22-17(10-20(35)25(15,16)3)24(2)11-14(18(33)8-13(24)9-19(22)34)23(26(28,29)30)27(31,32)41(38,39)40;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h12-17,22-23H,4-11H2,1-3H3,(H,36,37)(H,38,39,40);1-15H/q;+1/p-1/t12-,13?,14?,15-,16?,17?,22?,23?,24+,25-;/m1./s1
InChIKeyWTYXITLBQXIVTG-OKOPMOTCSA-M
MW877.00 g/mol
LogP8.41
Rot. Bonds10

About (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium

(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium (PubChem CID 87433264) has the molecular formula C45H49F5O8S2 and a molecular weight of 877.00 g/mol. Its IUPAC name is (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium.

Molecular Properties

Compound Name(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium
PubChem CID87433264
Molecular FormulaC45H49F5O8S2
Molecular Weight877.00 g/mol
Exact Mass876.28
IUPAC Name(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium
SMILESC[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)C(C(C(F)(F)F)C(F)(F)S(=O)(=O)O)C[C@]4(C)C3CC(=O)[C@@]21C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H35F5O8S.C18H15S/c1-12(4-7-21(36)37)15-5-6-16-22-17(10-20(35)25(15,16)3)24(2)11-14(18(33)8-13(24)9-19(22)34)23(26(28,29)30)27(31,32)41(38,39)40;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h12-17,22-23H,4-11H2,1-3H3,(H,36,37)(H,38,39,40);1-15H/q;+1/p-1/t12-,13?,14?,15-,16?,17?,22?,23?,24+,25-;/m1./s1
InChIKeyWTYXITLBQXIVTG-OKOPMOTCSA-M
XLogP8.41
TPSA145.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.00
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium?
The IUPAC name of (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium (CID 87433264) is (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium.
What is the SMILES notation for (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium?
The canonical SMILES for (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium is C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)C(C(C(F)(F)F)C(F)(F)S(=O)(=O)O)C[C@]4(C)C3CC(=O)[C@@]21C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium?
The InChIKey is WTYXITLBQXIVTG-OKOPMOTCSA-M. The full InChI is InChI=1S/C27H35F5O8S.C18H15S/c1-12(4-7-21(36)37)15-5-6-16-22-17(10-20(35)25(15,16)3)24(2)11-14(18(33)8-13(24)9-19(22)34)23(26(28,29)30)27(31,32)41(38,39)40;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h12-17,22-23H,4-11H2,1-3H3,(H,36,37)(H,38,39,40);1-15H/q;+1/p-1/t12-,13?,14?,15-,16?,17?,22?,23?,24+,25-;/m1./s1.
What are the key properties of (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium?
(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium has a molecular weight of 877.00 g/mol, XLogP of 8.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium is sourced from PubChem (CID 87433264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).