[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate

C82H54O54 — CID 163028777

About [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate

[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate (PubChem CID 163028777) has the molecular formula C82H54O54 and a molecular weight of 1903.28 g/mol. Its IUPAC name is [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 163028777
• Molecular Formula: C82H54O54
• Molecular Weight: 1903.28 g/mol
• Exact Mass: 1902.15
• IUPAC Name: [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate
• SMILES: O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2Oc2cc4c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]2[C@H]5OC(=O)c6cc(O)c(O)c7c6[C@@H]6C(=CC(=O)[C@](O)(O7)C6(O)O)C(=O)O[C@@H]2[C@@H](COC4=O)O[C@H]5OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O
• InChI: InChI=1S/C82H54O54/c83-24-1-14(2-25(84)45(24)93)67(106)133-77-65-63-59(127-74(113)21-10-35(91)81(120)79(116,117)43(21)41-18(72(111)131-65)6-30(89)50(98)61(41)135-81)33(125-77)13-123-69(108)20-9-32(52(100)56(104)40(20)39-17(71(110)129-63)5-28(87)48(96)55(39)103)124-58-23(8-29(88)49(97)57(58)105)76(115)134-78-66-64-60(128-75(114)22-11-36(92)82(121)80(118,119)44(22)42-19(73(112)132-66)7-31(90)51(99)62(42)136-82)34(126-78)12-122-68(107)15-3-26(85)46(94)53(101)37(15)38-16(70(109)130-64)4-27(86)47(95)54(38)102/h1-11,33-34,43-44,59-60,63-66,77-78,83-90,93-105,116-121H,12-13H2/t33-,34-,43+,44+,59-,60-,63+,64+,65-,66-,77+,78+,81+,82+/m1/s1
• InChIKey: UDKSGIVFXYWUSE-NJTQSBPUSA-N
• XLogP: -1.80
• TPSA: 889.50 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 54
• Rotatable Bonds: 6
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.28
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	54

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate (CID 163028777) is [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate is O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2Oc2cc4c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]2[C@H]5OC(=O)c6cc(O)c(O)c7c6[C@@H]6C(=CC(=O)[C@](O)(O7)C6(O)O)C(=O)O[C@@H]2[C@@H](COC4=O)O[C@H]5OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O.

What is the InChIKey of [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate?

The InChIKey is UDKSGIVFXYWUSE-NJTQSBPUSA-N. The full InChI is InChI=1S/C82H54O54/c83-24-1-14(2-25(84)45(24)93)67(106)133-77-65-63-59(127-74(113)21-10-35(91)81(120)79(116,117)43(21)41-18(72(111)131-65)6-30(89)50(98)61(41)135-81)33(125-77)13-123-69(108)20-9-32(52(100)56(104)40(20)39-17(71(110)129-63)5-28(87)48(96)55(39)103)124-58-23(8-29(88)49(97)57(58)105)76(115)134-78-66-64-60(128-75(114)22-11-36(92)82(121)80(118,119)44(22)42-19(73(112)132-66)7-31(90)51(99)62(42)136-82)34(126-78)12-122-68(107)15-3-26(85)46(94)53(101)37(15)38-16(70(109)130-64)4-27(86)47(95)54(38)102/h1-11,33-34,43-44,59-60,63-66,77-78,83-90,93-105,116-121H,12-13H2/t33-,34-,43+,44+,59-,60-,63+,64+,65-,66-,77+,78+,81+,82+/m1/s1.

What are the key properties of [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate?

[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate has a molecular weight of 1903.28 g/mol, XLogP of -1.80, 6 rotatable bonds, 27 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 2-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163028777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).