[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

C49H41F3N4O14S2 — CID 161285193

IUPAC[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
SMILESCC1=CC(C)(C)N(C)c2cc3c(cc21)C1(c2cc4c(cc2O3)N(C)C(C)(C)C=C4CS(=O)(=O)O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2C(=O)N1c1ccc2c(C(F)(F)F)cc(=O)oc2c1.O=S(=O)=O
InChIInChI=1S/C49H41F3N4O11S.O3S/c1-24-21-46(2,3)53(6)36-19-39-34(16-29(24)36)48(35-17-30-26(23-68(62,63)64)22-47(4,5)54(7)37(30)20-40(35)65-39)32-11-8-25(45(61)67-56-41(57)12-13-42(56)58)14-31(32)44(60)55(48)27-9-10-28-33(49(50,51)52)18-43(59)66-38(28)15-27;1-4(2)3/h8-11,14-22H,12-13,23H2,1-7H3,(H,62,63,64);
InChIKeyVFPRPIGWYPFSTI-UHFFFAOYSA-N
MW1031.01 g/mol
LogP7.22
Rot. Bonds5

About [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

[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 (PubChem CID 161285193) has the molecular formula C49H41F3N4O14S2 and a molecular weight of 1031.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID161285193
Molecular FormulaC49H41F3N4O14S2
Molecular Weight1031.01 g/mol
Exact Mass1030.20
IUPAC Name[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
SMILESCC1=CC(C)(C)N(C)c2cc3c(cc21)C1(c2cc4c(cc2O3)N(C)C(C)(C)C=C4CS(=O)(=O)O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2C(=O)N1c1ccc2c(C(F)(F)F)cc(=O)oc2c1.O=S(=O)=O
InChIInChI=1S/C49H41F3N4O11S.O3S/c1-24-21-46(2,3)53(6)36-19-39-34(16-29(24)36)48(35-17-30-26(23-68(62,63)64)22-47(4,5)54(7)37(30)20-40(35)65-39)32-11-8-25(45(61)67-56-41(57)12-13-42(56)58)14-31(32)44(60)55(48)27-9-10-28-33(49(50,51)52)18-43(59)66-38(28)15-27;1-4(2)3/h8-11,14-22H,12-13,23H2,1-7H3,(H,62,63,64);
InChIKeyVFPRPIGWYPFSTI-UHFFFAOYSA-N
XLogP7.22
TPSA235.49 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.01
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[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
[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
CID 161033801
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
CID 25164099
3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione
CID 3767317
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
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206
CID 10687939
CID 10687939
[13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid;cobalt
CID 156719328

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1=CC(C)(C)N(C)c2cc3c(cc21)C1(c2cc4c(cc2O3)N(C)C(C)(C)C=C4CS(=O)(=O)O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2C(=O)N1c1ccc2c(C(F)(F)F)cc(=O)oc2c1.O=S(=O)=O.
What is the InChIKey of [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?
The InChIKey is VFPRPIGWYPFSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41F3N4O11S.O3S/c1-24-21-46(2,3)53(6)36-19-39-34(16-29(24)36)48(35-17-30-26(23-68(62,63)64)22-47(4,5)54(7)37(30)20-40(35)65-39)32-11-8-25(45(61)67-56-41(57)12-13-42(56)58)14-31(32)44(60)55(48)27-9-10-28-33(49(50,51)52)18-43(59)66-38(28)15-27;1-4(2)3/h8-11,14-22H,12-13,23H2,1-7H3,(H,62,63,64);.
What are the key properties of [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?
[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 has a molecular weight of 1031.01 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 161285193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).