[(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate

C76H56O48 — CID 123804321

About [(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate

[(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate (PubChem CID 123804321) has the molecular formula C76H56O48 and a molecular weight of 1737.24 g/mol. Its IUPAC name is [(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 123804321
• Molecular Formula: C76H56O48
• Molecular Weight: 1737.24 g/mol
• Exact Mass: 1736.19
• IUPAC Name: [(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate
• SMILES: CC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@@H]1C(COC2=O)O[C@@H](O)C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]2C(COC3=O)O[C@@H](O)C(OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C76H56O48/c1-16(77)20-8-32(84)49(93)57(101)59(20)115-36-12-23-42(55(99)51(36)95)40-22(10-34(86)47(91)53(40)97)73(109)120-62-39(15-114-70(23)106)118-76(112)66(64(62)122-68(104)18-4-28(80)45(89)29(81)5-18)124-74(110)25-11-35(87)50(94)58(102)60(25)116-37-13-24-43(56(100)52(37)96)41-21(9-33(85)48(92)54(41)98)72(108)119-61-38(14-113-71(24)107)117-75(111)65(123-69(105)19-6-30(82)46(90)31(83)7-19)63(61)121-67(103)17-2-26(78)44(88)27(79)3-17/h2-13,38-39,61-66,75-76,78-102,111-112H,14-15H2,1H3/t38?,39?,61-,62-,63+,64+,65?,66?,75-,76-/m1/s1
• InChIKey: AWPDJDWKNZAWFB-SXGXZBTFSA-N
• XLogP: 3.18
• TPSA: 810.60 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 48
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.24
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	48

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'}

Frequently Asked Questions

What is the IUPAC name of [(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate (CID 123804321) is [(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate is CC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@@H]1C(COC2=O)O[C@@H](O)C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]2C(COC3=O)O[C@@H](O)C(OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate?

The InChIKey is AWPDJDWKNZAWFB-SXGXZBTFSA-N. The full InChI is InChI=1S/C76H56O48/c1-16(77)20-8-32(84)49(93)57(101)59(20)115-36-12-23-42(55(99)51(36)95)40-22(10-34(86)47(91)53(40)97)73(109)120-62-39(15-114-70(23)106)118-76(112)66(64(62)122-68(104)18-4-28(80)45(89)29(81)5-18)124-74(110)25-11-35(87)50(94)58(102)60(25)116-37-13-24-43(56(100)52(37)96)41-21(9-33(85)48(92)54(41)98)72(108)119-61-38(14-113-71(24)107)117-75(111)65(123-69(105)19-6-30(82)46(90)31(83)7-19)63(61)121-67(103)17-2-26(78)44(88)27(79)3-17/h2-13,38-39,61-66,75-76,78-102,111-112H,14-15H2,1H3/t38?,39?,61-,62-,63+,64+,65?,66?,75-,76-/m1/s1.

What are the key properties of [(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate?

[(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate has a molecular weight of 1737.24 g/mol, XLogP of 3.18, 13 rotatable bonds, 27 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,11S,13R)-21-(6-acetyl-2,3,4-trihydroxyphenoxy)-3,4,5,13,22,23-hexahydroxy-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-12-yl] 2-[[(10R,11S,13R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-21-yl]oxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 123804321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).