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]ethanesulfonate;triphenylsulfanium

C44H52O8S2 — CID 87529840

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]ethanesulfonate;triphenylsulfanium
SMILESCC(CCC(=O)OCCS(=O)(=O)[O-])C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H38O8S.C18H15S/c1-15(4-7-23(30)34-10-11-35(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(27)12-16(25)13-21(24)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h15-16,18-20,24H,4-14H2,1-3H3,(H,31,32,33);1-15H/q;+1/p-1
InChIKeyPJMOWYNOORYBND-UHFFFAOYSA-M
MW773.03 g/mol
LogP7.86
Rot. Bonds10

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]ethanesulfonate;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]ethanesulfonate;triphenylsulfanium (PubChem CID 87529840) has the molecular formula C44H52O8S2 and a molecular weight of 773.03 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]ethanesulfonate;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]ethanesulfonate;triphenylsulfanium
PubChem CID87529840
Molecular FormulaC44H52O8S2
Molecular Weight773.03 g/mol
Exact Mass772.31
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]ethanesulfonate;triphenylsulfanium
SMILESCC(CCC(=O)OCCS(=O)(=O)[O-])C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H38O8S.C18H15S/c1-15(4-7-23(30)34-10-11-35(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(27)12-16(25)13-21(24)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h15-16,18-20,24H,4-14H2,1-3H3,(H,31,32,33);1-15H/q;+1/p-1
InChIKeyPJMOWYNOORYBND-UHFFFAOYSA-M
XLogP7.86
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.03
LogP ≤ 57.86
H-Bond Donors ≤ 50
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'}

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]ethanesulfonate;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]ethanesulfonate;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]ethanesulfonate;triphenylsulfanium (CID 87529840) 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]ethanesulfonate;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]ethanesulfonate;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]ethanesulfonate;triphenylsulfanium is CC(CCC(=O)OCCS(=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]ethanesulfonate;triphenylsulfanium?
The InChIKey is PJMOWYNOORYBND-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38O8S.C18H15S/c1-15(4-7-23(30)34-10-11-35(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(27)12-16(25)13-21(24)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h15-16,18-20,24H,4-14H2,1-3H3,(H,31,32,33);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]ethanesulfonate;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]ethanesulfonate;triphenylsulfanium has a molecular weight of 773.03 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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]ethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87529840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).