2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid

C63H42O36 — CID 163002713

About 2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid

2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid (PubChem CID 163002713) has the molecular formula C63H42O36 and a molecular weight of 1374.99 g/mol. Its IUPAC name is 2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid
• PubChem CID: 163002713
• Molecular Formula: C63H42O36
• Molecular Weight: 1374.99 g/mol
• Exact Mass: 1374.15
• IUPAC Name: 2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid
• SMILES: O=C(O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@H]1[C@@H]3OC(=O)c4c(c(O)c(O)c(O)c4-c4c(O)c(O)c(O)c5c4C(=O)O[C@@H]3[C@@H]5c3c(O)cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]1COC2=O
• InChI: InChI=1S/C63H42O36/c64-17-2-1-11(3-19(17)66)52-24(71)4-12-18(65)9-20(67)30(53(12)96-52)35-34-37-33(47(81)50(84)48(34)82)32-36-31(45(79)49(83)46(32)80)29-14(6-22(69)39(73)43(29)77)60(89)95-26-10-93-59(88)15-8-25(94-54-16(58(86)87)7-23(70)40(74)51(54)85)41(75)44(78)28(15)27-13(5-21(68)38(72)42(27)76)61(90)97-55(26)57(99-63(36)92)56(35)98-62(37)91/h1-3,5-9,24,26,35,52,55-57,64-85H,4,10H2,(H,86,87)/t24-,26+,35+,52+,55+,56+,57-/m0/s1
• InChIKey: YHGSNYIEGYMROL-ZDOMIGIJSA-N
• XLogP: 4.18
• TPSA: 632.32 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 35
• Rotatable Bonds: 5
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.99
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	35

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 2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid?

The IUPAC name of 2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid (CID 163002713) is 2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid.

What is the SMILES notation for 2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid?

The canonical SMILES for 2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid is O=C(O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@H]1[C@@H]3OC(=O)c4c(c(O)c(O)c(O)c4-c4c(O)c(O)c(O)c5c4C(=O)O[C@@H]3[C@@H]5c3c(O)cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]1COC2=O.

What is the InChIKey of 2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid?

The InChIKey is YHGSNYIEGYMROL-ZDOMIGIJSA-N. The full InChI is InChI=1S/C63H42O36/c64-17-2-1-11(3-19(17)66)52-24(71)4-12-18(65)9-20(67)30(53(12)96-52)35-34-37-33(47(81)50(84)48(34)82)32-36-31(45(79)49(83)46(32)80)29-14(6-22(69)39(73)43(29)77)60(89)95-26-10-93-59(88)15-8-25(94-54-16(58(86)87)7-23(70)40(74)51(54)85)41(75)44(78)28(15)27-13(5-21(68)38(72)42(27)76)61(90)97-55(26)57(99-63(36)92)56(35)98-62(37)91/h1-3,5-9,24,26,35,52,55-57,64-85H,4,10H2,(H,86,87)/t24-,26+,35+,52+,55+,56+,57-/m0/s1.

What are the key properties of 2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid?

2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid has a molecular weight of 1374.99 g/mol, XLogP of 4.18, 5 rotatable bonds, 23 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2R,20R,42R,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,25,26,27,30,31,32,35,36,37-tetradecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-14-yl]oxy]-3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 163002713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).