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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium

C49H55F5O10S2 — CID 87432782

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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
SMILESCC(CCC(=O)OCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H41F5O10S.C18H15S/c1-16(6-9-24(40)45-12-4-5-25(41)46-27(30(32,33)34)31(35,36)47(42,43)44)19-7-8-20-26-21(15-23(39)29(19,20)3)28(2)11-10-18(37)13-17(28)14-22(26)38;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,42,43,44);1-15H/q;+1/p-1
InChIKeyHPDFXDJCHOTYRC-UHFFFAOYSA-M
MW963.09 g/mol
LogP9.71
Rot. Bonds14

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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium (PubChem CID 87432782) has the molecular formula C49H55F5O10S2 and a molecular weight of 963.09 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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
PubChem CID87432782
Molecular FormulaC49H55F5O10S2
Molecular Weight963.09 g/mol
Exact Mass962.32
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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
SMILESCC(CCC(=O)OCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H41F5O10S.C18H15S/c1-16(6-9-24(40)45-12-4-5-25(41)46-27(30(32,33)34)31(35,36)47(42,43)44)19-7-8-20-26-21(15-23(39)29(19,20)3)28(2)11-10-18(37)13-17(28)14-22(26)38;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,42,43,44);1-15H/q;+1/p-1
InChIKeyHPDFXDJCHOTYRC-UHFFFAOYSA-M
XLogP9.71
TPSA161.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.09
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium (CID 87432782) 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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium is CC(CCC(=O)OCCCC(=O)OC(C(F)(F)F)C(F)(F)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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
The InChIKey is HPDFXDJCHOTYRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H41F5O10S.C18H15S/c1-16(6-9-24(40)45-12-4-5-25(41)46-27(30(32,33)34)31(35,36)47(42,43)44)19-7-8-20-26-21(15-23(39)29(19,20)3)28(2)11-10-18(37)13-17(28)14-22(26)38;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,42,43,44);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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium has a molecular weight of 963.09 g/mol, XLogP of 9.71, 14 rotatable bonds, 0 hydrogen bond donors, and 10 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]-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 87432782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).