[10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate — IUPAC name, SMILES, InChIKey & properties

Name: [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate

[10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate (PubChem CID 163103923) has the molecular formula C46H36O30 and a molecular weight of 1068.76 g/mol. Its IUPAC name is [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name	[10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
PubChem CID	163103923
Molecular Formula	C46H36O30
Molecular Weight	1068.76 g/mol
Exact Mass	1068.13
IUPAC Name	[10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
SMILES	O=C(OC1COC(=O)c2cc(c(O)c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)OC1C3C(=O)C(O)C(O)C(O)CO)c1cc(O)c(O)c(O)c1
InChI	InChI=1S/C46H36O30/c47-6-17(52)30(58)37(65)35(63)24-22-23-21(33(61)38(66)34(22)62)20-11(5-16(51)29(57)32(20)60)45(70)76-41(40(24)75-46(23)71)39-18(73-42(67)8-1-13(48)27(55)14(49)2-8)7-72-43(68)12-3-9(25(53)36(64)26(12)54)19-10(44(69)74-39)4-15(50)28(56)31(19)59/h1-5,17-18,24,30,37,39-41,47-62,64-66H,6-7H2
InChIKey	DYVRUHOWILUBMK-UHFFFAOYSA-N
XLogP	-0.97
TPSA	532.94 Å²
H-Bond Donors	19
H-Bond Acceptors	30
Rotatable Bonds	8
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.76
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate (CID 163103923) is [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate is O=C(OC1COC(=O)c2cc(c(O)c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)OC1C3C(=O)C(O)C(O)C(O)CO)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is DYVRUHOWILUBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36O30/c47-6-17(52)30(58)37(65)35(63)24-22-23-21(33(61)38(66)34(22)62)20-11(5-16(51)29(57)32(20)60)45(70)76-41(40(24)75-46(23)71)39-18(73-42(67)8-1-13(48)27(55)14(49)2-8)7-72-43(68)12-3-9(25(53)36(64)26(12)54)19-10(44(69)74-39)4-15(50)28(56)31(19)59/h1-5,17-18,24,30,37,39-41,47-62,64-66H,6-7H2.

What are the key properties of [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate?

Where does this data come from?

All data for [10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxypentanoyl)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163103923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).