12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid

C30H22O11 — CID 101249713

About 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid

12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid (PubChem CID 101249713) has the molecular formula C30H22O11 and a molecular weight of 558.50 g/mol. Its IUPAC name is 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid.

Molecular Properties

• Compound Name: 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid
• PubChem CID: 101249713
• Molecular Formula: C30H22O11
• Molecular Weight: 558.50 g/mol
• Exact Mass: 558.12
• IUPAC Name: 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid
• SMILES: COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C(=O)O)=C6C(C)=O)c23)c54
• InChI: InChI=1S/C30H22O11/c1-9(31)16-11(30(36)37)6-10-17-22-18(26(34)28(10)40-4)12(32)7-14(38-2)20(22)21-15(39-3)8-13(33)19-24(21)23(17)25(16)29(41-5)27(19)35/h7-8,34-35H,6H2,1-5H3,(H,36,37)
• InChIKey: FJGMUSBYHQGFSK-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid?

The IUPAC name of 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid (CID 101249713) is 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid.

What is the SMILES notation for 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid?

The canonical SMILES for 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid is COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C(=O)O)=C6C(C)=O)c23)c54.

What is the InChIKey of 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid?

The InChIKey is FJGMUSBYHQGFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O11/c1-9(31)16-11(30(36)37)6-10-17-22-18(26(34)28(10)40-4)12(32)7-14(38-2)20(22)21-15(39-3)8-13(33)19-24(21)23(17)25(16)29(41-5)27(19)35/h7-8,34-35H,6H2,1-5H3,(H,36,37).

What are the key properties of 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid?

12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid has a molecular weight of 558.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[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-decaene-13-carboxylic acid is sourced from PubChem (CID 101249713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).