[(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate — IUPAC name, SMILES, InChIKey & properties

Name: [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate

[(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate (PubChem CID 162936091) has the molecular formula C68H52O44 and a molecular weight of 1573.12 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name	[(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID	162936091
Molecular Formula	C68H52O44
Molecular Weight	1573.12 g/mol
Exact Mass	1572.18
IUPAC Name	[(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES	O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2Oc2c(O)c(O)cc3c2-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]2[C@@H](O)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@H](COC3=O)[C@H]2O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChI	InChI=1S/C68H52O44/c69-24-1-16(2-25(70)41(24)82)59(94)102-15-38-54(107-60(95)17-3-26(71)42(83)27(72)4-17)57(109-61(96)18-5-28(73)43(84)29(74)6-18)58(68(105-38)112-63(98)20-9-32(77)45(86)33(78)10-20)110-66(101)23-13-35(80)47(88)51(92)53(23)106-55-40-22(12-36(81)48(55)89)64(99)103-14-37-49(90)56(108-65(100)21-11-34(79)46(87)50(91)39(21)40)52(93)67(104-37)111-62(97)19-7-30(75)44(85)31(76)8-19/h1-13,37-38,49,52,54,56-58,67-93H,14-15H2/t37-,38-,49-,52-,54-,56+,57+,58-,67+,68+/m1/s1
InChIKey	MLFGZWRJFKHMFT-YSGAFPAUSA-N
XLogP	1.79
TPSA	743.84 Å²
H-Bond Donors	25
H-Bond Acceptors	44
Rotatable Bonds	15
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.12
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	44

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 [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate (CID 162936091) is [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate is O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2Oc2c(O)c(O)cc3c2-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]2[C@@H](O)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@H](COC3=O)[C@H]2O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate?

The InChIKey is MLFGZWRJFKHMFT-YSGAFPAUSA-N. The full InChI is InChI=1S/C68H52O44/c69-24-1-16(2-25(70)41(24)82)59(94)102-15-38-54(107-60(95)17-3-26(71)42(83)27(72)4-17)57(109-61(96)18-5-28(73)43(84)29(74)6-18)58(68(105-38)112-63(98)20-9-32(77)45(86)33(78)10-20)110-66(101)23-13-35(80)47(88)51(92)53(23)106-55-40-22(12-36(81)48(55)89)64(99)103-14-37-49(90)56(108-65(100)21-11-34(79)46(87)50(91)39(21)40)52(93)67(104-37)111-62(97)19-7-30(75)44(85)31(76)8-19/h1-13,37-38,49,52,54,56-58,67-93H,14-15H2/t37-,38-,49-,52-,54-,56+,57+,58-,67+,68+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate?

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(1S,19R,21S,22R,23R)-6,7,8,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-11-yl]oxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162936091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).