[(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate

C102H74O66 — CID 71626450

About [(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate

[(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate (PubChem CID 71626450) has the molecular formula C102H74O66 and a molecular weight of 2355.65 g/mol. Its IUPAC name is [(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 71626450
• Molecular Formula: C102H74O66
• Molecular Weight: 2355.65 g/mol
• Exact Mass: 2354.24
• IUPAC Name: [(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@H]1[C@@H]2OC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(Oc4c(C(=O)O[C@H]5C(O)OC6COC(=O)c7cc(Oc8c(C(=O)O[C@H]9C(O)OC%10COC(=O)c%11cc(O)c(O)c(O)c%11-c%11cc(c(O)c(O)c%11O)C(=O)O[C@H]%10[C@@H]9OC(=O)c9cc(O)c(O)c(O)c9)cc(O)c(O)c8O)c(O)c(O)c7-c7cc(c(O)c(O)c7O)C(=O)O[C@H]6[C@@H]5OC(=O)c5cc(O)c(O)c(O)c5)cc(O)c(O)c4O)c(O)c3O)C(=O)OCC2OC(O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C102H74O66/c103-35-1-20(2-36(104)60(35)120)88(137)163-82-79-49(157-100(149)85(82)166-91(140)23-7-41(109)63(123)42(110)8-23)18-153-93(142)28-15-46(67(127)70(130)52(28)25-10-31(96(145)160-79)58(118)73(133)55(25)115)155-78-34(14-45(113)66(126)76(78)136)99(148)168-87-84(165-90(139)22-5-39(107)62(122)40(108)6-22)81-50(159-102(87)151)19-154-94(143)29-16-47(68(128)71(131)53(29)26-11-32(97(146)162-81)59(119)74(134)56(26)116)156-77-33(13-44(112)65(125)75(77)135)98(147)167-86-83(164-89(138)21-3-37(105)61(121)38(106)4-21)80-48(158-101(86)150)17-152-92(141)27-12-43(111)64(124)69(129)51(27)24-9-30(95(144)161-80)57(117)72(132)54(24)114/h1-16,48-50,79-87,100-136,149-151H,17-19H2/t48?,49?,50?,79-,80-,81-,82+,83+,84+,85-,86-,87-,100?,101?,102?/m1/s1
• InChIKey: HDEUCXDZBGRPRU-VHTQNQICSA-N
• XLogP: 2.86
• TPSA: 1110.26 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 66
• Rotatable Bonds: 16
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2355.65
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	66

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 [(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate (CID 71626450) is [(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate is O=C(O[C@H]1[C@@H]2OC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(Oc4c(C(=O)O[C@H]5C(O)OC6COC(=O)c7cc(Oc8c(C(=O)O[C@H]9C(O)OC%10COC(=O)c%11cc(O)c(O)c(O)c%11-c%11cc(c(O)c(O)c%11O)C(=O)O[C@H]%10[C@@H]9OC(=O)c9cc(O)c(O)c(O)c9)cc(O)c(O)c8O)c(O)c(O)c7-c7cc(c(O)c(O)c7O)C(=O)O[C@H]6[C@@H]5OC(=O)c5cc(O)c(O)c(O)c5)cc(O)c(O)c4O)c(O)c3O)C(=O)OCC2OC(O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate?

The InChIKey is HDEUCXDZBGRPRU-VHTQNQICSA-N. The full InChI is InChI=1S/C102H74O66/c103-35-1-20(2-36(104)60(35)120)88(137)163-82-79-49(157-100(149)85(82)166-91(140)23-7-41(109)63(123)42(110)8-23)18-153-93(142)28-15-46(67(127)70(130)52(28)25-10-31(96(145)160-79)58(118)73(133)55(25)115)155-78-34(14-45(113)66(126)76(78)136)99(148)168-87-84(165-90(139)22-5-39(107)62(122)40(108)6-22)81-50(159-102(87)151)19-154-94(143)29-16-47(68(128)71(131)53(29)26-11-32(97(146)162-81)59(119)74(134)56(26)116)156-77-33(13-44(112)65(125)75(77)135)98(147)167-86-83(164-89(138)21-3-37(105)61(121)38(106)4-21)80-48(158-101(86)150)17-152-92(141)27-12-43(111)64(124)69(129)51(27)24-9-30(95(144)161-80)57(117)72(132)54(24)114/h1-16,48-50,79-87,100-136,149-151H,17-19H2/t48?,49?,50?,79-,80-,81-,82+,83+,84+,85-,86-,87-,100?,101?,102?/m1/s1.

What are the key properties of [(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate?

[(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate has a molecular weight of 2355.65 g/mol, XLogP of 2.86, 16 rotatable bonds, 37 hydrogen bond donors, and 66 hydrogen bond acceptors.

Where does this data come from?

All data for [(14R,15S,16R)-3,4,5,13,20,21,22-heptahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-14-yl] 2-[[(14R,15S,16R)-14-[2-[[(14R,15S,16R)-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,13,20,21,22-hexahydroxy-8,18-dioxo-15-(3,4,5-trihydroxybenzoyl)oxy-9,12,17-trioxatetracyclo[17.3.1.02,7.011,16]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 71626450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).