2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium

C48H56F2O13S3 — CID 87131626

IUPAC2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
SMILESCC(CCC(=O)OCCCC(=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/C30H42F2O13S2.C18H15S/c1-16(6-9-24(36)44-12-4-5-25(37)45-27(46(38,39)40)30(31,32)47(41,42)43)19-7-8-20-26-21(15-23(35)29(19,20)3)28(2)11-10-18(33)13-17(28)14-22(26)34;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-17,19-21,26-27H,4-15H2,1-3H3,(H,38,39,40)(H,41,42,43);1-15H/q;+1/p-1
InChIKeyHDIHVLGXLIJVQP-UHFFFAOYSA-M
MW975.16 g/mol
LogP7.99
Rot. Bonds15

About 2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium

2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium (PubChem CID 87131626) has the molecular formula C48H56F2O13S3 and a molecular weight of 975.16 g/mol. Its IUPAC name is 2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
PubChem CID87131626
Molecular FormulaC48H56F2O13S3
Molecular Weight975.16 g/mol
Exact Mass974.29
IUPAC Name2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
SMILESCC(CCC(=O)OCCCC(=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/C30H42F2O13S2.C18H15S/c1-16(6-9-24(36)44-12-4-5-25(37)45-27(46(38,39)40)30(31,32)47(41,42)43)19-7-8-20-26-21(15-23(35)29(19,20)3)28(2)11-10-18(33)13-17(28)14-22(26)34;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-17,19-21,26-27H,4-15H2,1-3H3,(H,38,39,40)(H,41,42,43);1-15H/q;+1/p-1
InChIKeyHDIHVLGXLIJVQP-UHFFFAOYSA-M
XLogP7.99
TPSA215.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.16
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium (CID 87131626) is 2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium is CC(CCC(=O)OCCCC(=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-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium?
The InChIKey is HDIHVLGXLIJVQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H42F2O13S2.C18H15S/c1-16(6-9-24(36)44-12-4-5-25(37)45-27(46(38,39)40)30(31,32)47(41,42)43)19-7-8-20-26-21(15-23(35)29(19,20)3)28(2)11-10-18(33)13-17(28)14-22(26)34;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-17,19-21,26-27H,4-15H2,1-3H3,(H,38,39,40)(H,41,42,43);1-15H/q;+1/p-1.
What are the key properties of 2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium?
2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium has a molecular weight of 975.16 g/mol, XLogP of 7.99, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87131626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).