2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

C41H32O27 — CID 129359207

IUPAC2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
SMILESO=C(O)C[C@@H]1C(=O)O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@H]2COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22-,24-,30-,31-,33+,34-,41+/m0/s1
InChIKeyYGVHOSGNOYKRIH-RJLWXXMUSA-N
MW956.68 g/mol
LogP0.02
Rot. Bonds9

About 2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid (PubChem CID 129359207) has the molecular formula C41H32O27 and a molecular weight of 956.68 g/mol. Its IUPAC name is 2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
PubChem CID129359207
Molecular FormulaC41H32O27
Molecular Weight956.68 g/mol
Exact Mass956.11
IUPAC Name2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
SMILESO=C(O)C[C@@H]1C(=O)O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@H]2COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22-,24-,30-,31-,33+,34-,41+/m0/s1
InChIKeyYGVHOSGNOYKRIH-RJLWXXMUSA-N
XLogP0.02
TPSA447.09 Ų
H-Bond Donors13
H-Bond Acceptors26
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.68
LogP ≤ 50.02
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1026

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid with MolForge

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Related Compounds

2-[(4R,7R,8R,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
CID 163337782
2-[(4R,5S,7R,25R,26R,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
CID 166639701
(2S)-2-[(1R,10S,11S,14R,15R,17S,18S)-11-(carboxymethyl)-6,7,8-trihydroxy-3,12-dioxo-18-(2,3,4-trihydroxybenzoyl)oxy-17-(3,4,5-trihydroxybenzoyl)oxy-15-[(3,4,5-trihydroxybenzoyl)oxymethyl]-2,13,16-trioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-yl]-2-hydroxyacetic acid
CID 163050671
2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid
CID 162966997
[7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate
CID 163005777
[(1R,7S,9S,18S,19R,21S,22S)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate
CID 163005778
[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 18709973
[(2S,3R,4S,5S,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 92967419
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162366981
[(6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163901118
[(1S,18R,19R,21R,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate
CID 101407194
[(1R,19S,21S,22R)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate
CID 162965278

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid?
The IUPAC name of 2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid (CID 129359207) is 2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid.
What is the SMILES notation for 2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid?
The canonical SMILES for 2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid is O=C(O)C[C@@H]1C(=O)O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@H]2COC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid?
The InChIKey is YGVHOSGNOYKRIH-RJLWXXMUSA-N. The full InChI is InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22-,24-,30-,31-,33+,34-,41+/m0/s1.
What are the key properties of 2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid?
2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid has a molecular weight of 956.68 g/mol, XLogP of 0.02, 9 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R,7S,8S,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid is sourced from PubChem (CID 129359207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).