[(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate

About [(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate

[(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate (PubChem CID 101407194) has the molecular formula C27H22O18 and a molecular weight of 634.46 g/mol. Its IUPAC name is [(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name	[(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate
PubChem CID	101407194
Molecular Formula	C27H22O18
Molecular Weight	634.46 g/mol
Exact Mass	634.08
IUPAC Name	[(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate
SMILES	O=C(O[C@H]1O[C@H](CO)[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]1[C@H]2O)c1cc(O)c(O)c(O)c1
InChI	InChI=1S/C27H22O18/c28-5-13-22-21(38)23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)20(37)15(8)14-7(25(40)43-22)3-11(31)17(34)19(14)36/h1-4,13,21-23,27-38H,5H2/t13-,21+,22-,23-,27-/m1/s1
InChIKey	NJXCTOMVEYVVGG-GUMINZNYSA-N
XLogP	-0.30
TPSA	310.66 Å²
H-Bond Donors	11
H-Bond Acceptors	18
Rotatable Bonds	3
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.46
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate (CID 101407194) is [(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@H]1O[C@H](CO)[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]1[C@H]2O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is NJXCTOMVEYVVGG-GUMINZNYSA-N. The full InChI is InChI=1S/C27H22O18/c28-5-13-22-21(38)23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)20(37)15(8)14-7(25(40)43-22)3-11(31)17(34)19(14)36/h1-4,13,21-23,27-38H,5H2/t13-,21+,22-,23-,27-/m1/s1.

What are the key properties of [(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate?

[(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 634.46 g/mol, XLogP of -0.30, 3 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 101407194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).