[5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate — IUPAC name, SMILES, InChIKey & properties

Name: [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

[5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate (PubChem CID 162836206) has the molecular formula C61H48O40 and a molecular weight of 1421.01 g/mol. Its IUPAC name is [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name	[5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
PubChem CID	162836206
Molecular Formula	C61H48O40
Molecular Weight	1421.01 g/mol
Exact Mass	1420.17
IUPAC Name	[5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
SMILES	O=C(OC1OC(CO)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1Oc1ccc(C(=O)O[C@@H]2OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3C(OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]2O)c(O)c1O)c1cc(O)c(O)c(O)c1
InChI	InChI=1S/C61H48O40/c62-12-31-43(80)50(97-53(85)14-3-21(63)36(73)22(64)4-14)52(61(94-31)100-55(87)16-7-25(67)38(75)26(68)8-16)99-59(91)20-11-29(71)41(78)46(83)48(20)93-30-2-1-17(35(72)42(30)79)57(89)101-60-47(84)51(98-54(86)15-5-23(65)37(74)24(66)6-15)49-32(95-60)13-92-56(88)18-9-27(69)39(76)44(81)33(18)34-19(58(90)96-49)10-28(70)40(77)45(34)82/h1-11,31-32,43,47,49-52,60-84H,12-13H2/t31?,32?,43?,47-,49+,50?,51?,52?,60-,61?/m0/s1
InChIKey	NGHWODXSXVAIMI-QEYUNHRVSA-N
XLogP	0.81
TPSA	677.08 Å²
H-Bond Donors	23
H-Bond Acceptors	40
Rotatable Bonds	13
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.01
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	40

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 [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate (CID 162836206) is [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate is O=C(OC1OC(CO)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1Oc1ccc(C(=O)O[C@@H]2OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3C(OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]2O)c(O)c1O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

The InChIKey is NGHWODXSXVAIMI-QEYUNHRVSA-N. The full InChI is InChI=1S/C61H48O40/c62-12-31-43(80)50(97-53(85)14-3-21(63)36(73)22(64)4-14)52(61(94-31)100-55(87)16-7-25(67)38(75)26(68)8-16)99-59(91)20-11-29(71)41(78)46(83)48(20)93-30-2-1-17(35(72)42(30)79)57(89)101-60-47(84)51(98-54(86)15-5-23(65)37(74)24(66)6-15)49-32(95-60)13-92-56(88)18-9-27(69)39(76)44(81)33(18)34-19(58(90)96-49)10-28(70)40(77)45(34)82/h1-11,31-32,43,47,49-52,60-84H,12-13H2/t31?,32?,43?,47-,49+,50?,51?,52?,60-,61?/m0/s1.

What are the key properties of [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate?

Where does this data come from?

All data for [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162836206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).