2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium

C44H50F2O11S3 — CID 87130345

IUPAC2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
SMILESCC(CCC(=O)OC(C(F)(F)S(=O)(=O)[O-])S(=O)(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H36F2O11S2.C18H15S/c1-13(4-7-21(32)39-23(40(33,34)35)26(27,28)41(36,37)38)16-5-6-17-22-18(12-20(31)25(16,17)3)24(2)9-8-15(29)10-14(24)11-19(22)30;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-14,16-18,22-23H,4-12H2,1-3H3,(H,33,34,35)(H,36,37,38);1-15H/q;+1/p-1
InChIKeyHGGZNULCJGYCLX-UHFFFAOYSA-M
MW889.07 g/mol
LogP7.67
Rot. Bonds11

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

2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium (PubChem CID 87130345) has the molecular formula C44H50F2O11S3 and a molecular weight of 889.07 g/mol. Its IUPAC name is 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
PubChem CID87130345
Molecular FormulaC44H50F2O11S3
Molecular Weight889.07 g/mol
Exact Mass888.25
IUPAC Name2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
SMILESCC(CCC(=O)OC(C(F)(F)S(=O)(=O)[O-])S(=O)(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H36F2O11S2.C18H15S/c1-13(4-7-21(32)39-23(40(33,34)35)26(27,28)41(36,37)38)16-5-6-17-22-18(12-20(31)25(16,17)3)24(2)9-8-15(29)10-14(24)11-19(22)30;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-14,16-18,22-23H,4-12H2,1-3H3,(H,33,34,35)(H,36,37,38);1-15H/q;+1/p-1
InChIKeyHGGZNULCJGYCLX-UHFFFAOYSA-M
XLogP7.67
TPSA189.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.07
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium (CID 87130345) is 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium is CC(CCC(=O)OC(C(F)(F)S(=O)(=O)[O-])S(=O)(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium?
The InChIKey is HGGZNULCJGYCLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H36F2O11S2.C18H15S/c1-13(4-7-21(32)39-23(40(33,34)35)26(27,28)41(36,37)38)16-5-6-17-22-18(12-20(31)25(16,17)3)24(2)9-8-15(29)10-14(24)11-19(22)30;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-14,16-18,22-23H,4-12H2,1-3H3,(H,33,34,35)(H,36,37,38);1-15H/q;+1/p-1.
What are the key properties of 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium?
2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium has a molecular weight of 889.07 g/mol, XLogP of 7.67, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87130345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).