4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid

C34H33NO11S — CID 70685752

IUPAC4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid
SMILESCOc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6/C(C)=N/CCCCS(=O)(=O)O)c23)c54
InChIInChI=1S/C34H33NO11S/c1-14-11-16-22-27-23(31(38)33(16)45-5)17(36)12-19(43-3)25(27)26-20(44-4)13-18(37)24-29(26)28(22)30(34(46-6)32(24)39)21(14)15(2)35-9-7-8-10-47(40,41)42/h12-13,38-39H,7-11H2,1-6H3,(H,40,41,42)/b35-15+
InChIKeyJKQANZRDOIHACI-PTEHHBOZSA-N
MW663.70 g/mol
LogP4.80
Rot. Bonds10

About 4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid

4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid (PubChem CID 70685752) has the molecular formula C34H33NO11S and a molecular weight of 663.70 g/mol. Its IUPAC name is 4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid
PubChem CID70685752
Molecular FormulaC34H33NO11S
Molecular Weight663.70 g/mol
Exact Mass663.18
IUPAC Name4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid
SMILESCOc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6/C(C)=N/CCCCS(=O)(=O)O)c23)c54
InChIInChI=1S/C34H33NO11S/c1-14-11-16-22-27-23(31(38)33(16)45-5)17(36)12-19(43-3)25(27)26-20(44-4)13-18(37)24-29(26)28(22)30(34(46-6)32(24)39)21(14)15(2)35-9-7-8-10-47(40,41)42/h12-13,38-39H,7-11H2,1-6H3,(H,40,41,42)/b35-15+
InChIKeyJKQANZRDOIHACI-PTEHHBOZSA-N
XLogP4.80
TPSA178.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid?
The IUPAC name of 4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid (CID 70685752) is 4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid?
The canonical SMILES for 4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid is COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6/C(C)=N/CCCCS(=O)(=O)O)c23)c54.
What is the InChIKey of 4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid?
The InChIKey is JKQANZRDOIHACI-PTEHHBOZSA-N. The full InChI is InChI=1S/C34H33NO11S/c1-14-11-16-22-27-23(31(38)33(16)45-5)17(36)12-19(43-3)25(27)26-20(44-4)13-18(37)24-29(26)28(22)30(34(46-6)32(24)39)21(14)15(2)35-9-7-8-10-47(40,41)42/h12-13,38-39H,7-11H2,1-6H3,(H,40,41,42)/b35-15+.
What are the key properties of 4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid?
4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid has a molecular weight of 663.70 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid is sourced from PubChem (CID 70685752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).