10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid

C43H40O20 — CID 123989594

About 10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid

10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid (PubChem CID 123989594) has the molecular formula C43H40O20 and a molecular weight of 876.77 g/mol. Its IUPAC name is 10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid.

Molecular Properties

• Compound Name: 10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid
• PubChem CID: 123989594
• Molecular Formula: C43H40O20
• Molecular Weight: 876.77 g/mol
• Exact Mass: 876.21
• IUPAC Name: 10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid
• SMILES: O=C(O)c1cc(O)c2c(c1)C(C1c3cc(C(O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)C1=C(C2=O)C2=CC(C=C1)OC1C(O2)OC(CO)C(O)C1O
• InChI: InChI=1S/C43H40O20/c44-11-24-32(48)36(52)38(54)42(62-24)60-22-3-1-2-16-26(18-6-13(40(55)56)8-20(46)28(18)34(50)30(16)22)27-17-5-4-15-10-23(61-43-39(59-15)37(53)33(49)25(12-45)63-43)31(17)35(51)29-19(27)7-14(41(57)58)9-21(29)47/h1-10,15,24-27,32-33,36-40,42-49,52-56H,11-12H2,(H,57,58)
• InChIKey: WHSTVGPHEHCSMF-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 340.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.77
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid?

The IUPAC name of 10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid (CID 123989594) is 10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid.

What is the SMILES notation for 10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid?

The canonical SMILES for 10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid is O=C(O)c1cc(O)c2c(c1)C(C1c3cc(C(O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)C1=C(C2=O)C2=CC(C=C1)OC1C(O2)OC(CO)C(O)C1O.

What is the InChIKey of 10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid?

The InChIKey is WHSTVGPHEHCSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40O20/c44-11-24-32(48)36(52)38(54)42(62-24)60-22-3-1-2-16-26(18-6-13(40(55)56)8-20(46)28(18)34(50)30(16)22)27-17-5-4-15-10-23(61-43-39(59-15)37(53)33(49)25(12-45)63-43)31(17)35(51)29-19(27)7-14(41(57)58)9-21(29)47/h1-10,15,24-27,32-33,36-40,42-49,52-56H,11-12H2,(H,57,58).

What are the key properties of 10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid?

10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid has a molecular weight of 876.77 g/mol, XLogP of -1.41, 7 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(dihydroxymethyl)-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-5,17,18-trihydroxy-19-(hydroxymethyl)-3-oxo-15,20,22-trioxapentacyclo[12.8.1.02,11.04,9.016,21]tricosa-1(23),2(11),4(9),5,7,12-hexaene-7-carboxylic acid is sourced from PubChem (CID 123989594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).