[6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide

C46H40F3N3O12S2 — CID 159438069

IUPAC[6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide
SMILESCOC(=O)c1ccc2c(c1)C1(c3cc4c(cc3Oc3cc5c(cc31)C(CS(=O)(=O)O)=CC(C)(C)N5C)N(C)C(C)(C)C=C4C)N(c1ccc3c(C(F)(F)F)cc(=O)oc3c1)C2=O.O=S(=O)=O
InChIInChI=1S/C46H40F3N3O9S.O3S/c1-23-20-43(2,3)50(6)35-18-38-33(15-29(23)35)45(34-16-30-25(22-62(56,57)58)21-44(4,5)51(7)36(30)19-39(34)60-38)31-13-24(42(55)59-8)9-11-28(31)41(54)52(45)26-10-12-27-32(46(47,48)49)17-40(53)61-37(27)14-26;1-4(2)3/h9-21H,22H2,1-8H3,(H,56,57,58);
InChIKeyLRVDETWGGKKULJ-UHFFFAOYSA-N
MW947.96 g/mol
LogP7.78
Rot. Bonds4

About [6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide

[6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide (PubChem CID 159438069) has the molecular formula C46H40F3N3O12S2 and a molecular weight of 947.96 g/mol. Its IUPAC name is [6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name[6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide
PubChem CID159438069
Molecular FormulaC46H40F3N3O12S2
Molecular Weight947.96 g/mol
Exact Mass947.20
IUPAC Name[6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide
SMILESCOC(=O)c1ccc2c(c1)C1(c3cc4c(cc3Oc3cc5c(cc31)C(CS(=O)(=O)O)=CC(C)(C)N5C)N(C)C(C)(C)C=C4C)N(c1ccc3c(C(F)(F)F)cc(=O)oc3c1)C2=O.O=S(=O)=O
InChIInChI=1S/C46H40F3N3O9S.O3S/c1-23-20-43(2,3)50(6)35-18-38-33(15-29(23)35)45(34-16-30-25(22-62(56,57)58)21-44(4,5)51(7)36(30)19-39(34)60-38)31-13-24(42(55)59-8)9-11-28(31)41(54)52(45)26-10-12-27-32(46(47,48)49)17-40(53)61-37(27)14-26;1-4(2)3/h9-21H,22H2,1-8H3,(H,56,57,58);
InChIKeyLRVDETWGGKKULJ-UHFFFAOYSA-N
XLogP7.78
TPSA198.11 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.96
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide with MolForge

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Related Compounds

[5'-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide
CID 161285193
[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
CID 168800389
6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid
CID 160845239
[13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate
CID 155920599
ethyl 4-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzoate
CID 50865385
7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one
CID 168512154
diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate
CID 10572990
N-(2-methylbutan-2-yl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 36555062
dimethyl 9,9-dimethylxanthene-2,6-dicarboxylate
CID 10711221
methyl 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-4-methylbenzoate
CID 50866924
methyl 4-hydroxy-2-oxochromene-6-carboxylate
CID 54690204
methyl 2,2,3-trifluoro-4-oxo-3-(trifluoromethyl)chromene-7-carboxylate
CID 58420687

Frequently Asked Questions

What is the IUPAC name of [6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide?
The IUPAC name of [6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide (CID 159438069) is [6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide.
What is the SMILES notation for [6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide?
The canonical SMILES for [6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide is COC(=O)c1ccc2c(c1)C1(c3cc4c(cc3Oc3cc5c(cc31)C(CS(=O)(=O)O)=CC(C)(C)N5C)N(C)C(C)(C)C=C4C)N(c1ccc3c(C(F)(F)F)cc(=O)oc3c1)C2=O.O=S(=O)=O.
What is the InChIKey of [6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide?
The InChIKey is LRVDETWGGKKULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40F3N3O9S.O3S/c1-23-20-43(2,3)50(6)35-18-38-33(15-29(23)35)45(34-16-30-25(22-62(56,57)58)21-44(4,5)51(7)36(30)19-39(34)60-38)31-13-24(42(55)59-8)9-11-28(31)41(54)52(45)26-10-12-27-32(46(47,48)49)17-40(53)61-37(27)14-26;1-4(2)3/h9-21H,22H2,1-8H3,(H,56,57,58);.
What are the key properties of [6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide?
[6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide has a molecular weight of 947.96 g/mol, XLogP of 7.78, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide is sourced from PubChem (CID 159438069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).