3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid

C31H29NO11S — CID 102497236

About 3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid

3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid (PubChem CID 102497236) has the molecular formula C31H29NO11S and a molecular weight of 623.64 g/mol. Its IUPAC name is 3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid
• PubChem CID: 102497236
• Molecular Formula: C31H29NO11S
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.15
• IUPAC Name: 3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid
• SMILES: COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6NCCCS(=O)(=O)O)c23)c54
• InChI: InChI=1S/C31H29NO11S/c1-12-9-13-18-23-19(28(35)30(13)42-4)14(33)10-16(40-2)21(23)22-17(41-3)11-15(34)20-25(22)24(18)26(31(43-5)29(20)36)27(12)32-7-6-8-44(37,38)39/h9-11,27,32,35-36H,6-8H2,1-5H3,(H,37,38,39)
• InChIKey: QBZHHDJRRZFGKX-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 177.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid?

The IUPAC name of 3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid (CID 102497236) is 3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid?

The canonical SMILES for 3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid is COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6NCCCS(=O)(=O)O)c23)c54.

What is the InChIKey of 3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid?

The InChIKey is QBZHHDJRRZFGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO11S/c1-12-9-13-18-23-19(28(35)30(13)42-4)14(33)10-16(40-2)21(23)22-17(41-3)11-15(34)20-25(22)24(18)26(31(43-5)29(20)36)27(12)32-7-6-8-44(37,38)39/h9-11,27,32,35-36H,6-8H2,1-5H3,(H,37,38,39).

What are the key properties of 3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid?

3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid has a molecular weight of 623.64 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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),5,9,13,16,18(23),20-decaenyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 102497236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).