13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate

C44H44Cl3N4O12S3- — CID 23543072

IUPAC13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate
SMILESCC1=CC(C)(C)N=c2c1cc1c(c2SO)Oc2c(cc3c(c2S(=O)(=O)[O-])NC(C)(C)CC3C)C=1c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C44H45Cl3N4O12S3/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(66(59,60)61)38(24)62-37(23)40(35)65-58)30-31(42(56)57)32(45)34(47)39(33(30)46)64-18-25(52)48-13-9-7-8-10-28(55)63-51-26(53)11-12-27(51)54/h14-16,20,50,58H,7-13,17-18H2,1-6H3,(H,48,52)(H,56,57)(H,59,60,61)/p-1
InChIKeyGKTSLRGYLXWUGI-UHFFFAOYSA-M
MW1023.41 g/mol
LogP8.06
Rot. Bonds14

About 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate

13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate (PubChem CID 23543072) has the molecular formula C44H44Cl3N4O12S3- and a molecular weight of 1023.41 g/mol. Its IUPAC name is 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate.

Molecular Properties

Compound Name13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate
PubChem CID23543072
Molecular FormulaC44H44Cl3N4O12S3-
Molecular Weight1023.41 g/mol
Exact Mass1021.12
IUPAC Name13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate
SMILESCC1=CC(C)(C)N=c2c1cc1c(c2SO)Oc2c(cc3c(c2S(=O)(=O)[O-])NC(C)(C)CC3C)C=1c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C44H45Cl3N4O12S3/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(66(59,60)61)38(24)62-37(23)40(35)65-58)30-31(42(56)57)32(45)34(47)39(33(30)46)64-18-25(52)48-13-9-7-8-10-28(55)63-51-26(53)11-12-27(51)54/h14-16,20,50,58H,7-13,17-18H2,1-6H3,(H,48,52)(H,56,57)(H,59,60,61)/p-1
InChIKeyGKTSLRGYLXWUGI-UHFFFAOYSA-M
XLogP8.06
TPSA241.13 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.41
LogP ≤ 58.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate?
The IUPAC name of 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate (CID 23543072) is 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate.
What is the SMILES notation for 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate?
The canonical SMILES for 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate is CC1=CC(C)(C)N=c2c1cc1c(c2SO)Oc2c(cc3c(c2S(=O)(=O)[O-])NC(C)(C)CC3C)C=1c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate?
The InChIKey is GKTSLRGYLXWUGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H45Cl3N4O12S3/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(66(59,60)61)38(24)62-37(23)40(35)65-58)30-31(42(56)57)32(45)34(47)39(33(30)46)64-18-25(52)48-13-9-7-8-10-28(55)63-51-26(53)11-12-27(51)54/h14-16,20,50,58H,7-13,17-18H2,1-6H3,(H,48,52)(H,56,57)(H,59,60,61)/p-1.
What are the key properties of 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate?
13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate has a molecular weight of 1023.41 g/mol, XLogP of 8.06, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-22-hydroxysulfanyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,17,20-octaene-4-sulfonate is sourced from PubChem (CID 23543072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).