(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

C41H34O28 — CID 163050671

IUPAC(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
SMILESO=C(O)C[C@@H]1C(=O)O[C@H]2[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3[C@H]1[C@H](O)C(=O)O)[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/C41H34O28/c42-15-2-1-12(25(50)28(15)53)38(61)67-33-32-21(9-64-36(59)10-3-16(43)26(51)17(44)4-10)65-41(69-37(60)11-5-18(45)27(52)19(46)6-11)34(33)68-39(62)13-7-20(47)29(54)30(55)23(13)24(31(56)35(57)58)14(8-22(48)49)40(63)66-32/h1-7,14,21,24,31-34,41-47,50-56H,8-9H2,(H,48,49)(H,57,58)/t14-,21+,24-,31-,32+,33-,34+,41-/m0/s1
InChIKeyYTWADAOWDYGTCE-GDSGNHDSSA-N
MW974.69 g/mol
LogP-0.11
Rot. Bonds11

About (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

(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 (PubChem CID 163050671) has the molecular formula C41H34O28 and a molecular weight of 974.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163050671
Molecular FormulaC41H34O28
Molecular Weight974.69 g/mol
Exact Mass974.12
IUPAC Name(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
SMILESO=C(O)C[C@@H]1C(=O)O[C@H]2[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3[C@H]1[C@H](O)C(=O)O)[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/C41H34O28/c42-15-2-1-12(25(50)28(15)53)38(61)67-33-32-21(9-64-36(59)10-3-16(43)26(51)17(44)4-10)65-41(69-37(60)11-5-18(45)27(52)19(46)6-11)34(33)68-39(62)13-7-20(47)29(54)30(55)23(13)24(31(56)35(57)58)14(8-22(48)49)40(63)66-32/h1-7,14,21,24,31-34,41-47,50-56H,8-9H2,(H,48,49)(H,57,58)/t14-,21+,24-,31-,32+,33-,34+,41-/m0/s1
InChIKeyYTWADAOWDYGTCE-GDSGNHDSSA-N
XLogP-0.11
TPSA478.32 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.69
LogP ≤ 5-0.11
H-Bond Donors ≤ 515
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'}

Analyze (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 with MolForge

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Related Compounds

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CID 163337782
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
[(2S,3S,4R,5S,6R)-3,5-dihydroxy-4-(2,3,4-trihydroxybenzoyl)oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate
CID 162827700
[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-trimethoxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 2,3,4-trihydroxybenzoate
CID 89211982
[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 18709973
[(6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163901118
[(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
[(2R,3R,4R,5S,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[(14R,15R,19S)-14-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate
CID 162886521
[(10R,11S,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1S,2S,19S,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoate
CID 162905090
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C[C@@H]1C(=O)O[C@H]2[C@H](OC(=O)c3ccc(O)c(O)c3O)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3[C@H]1[C@H](O)C(=O)O)[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 (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?
The InChIKey is YTWADAOWDYGTCE-GDSGNHDSSA-N. The full InChI is InChI=1S/C41H34O28/c42-15-2-1-12(25(50)28(15)53)38(61)67-33-32-21(9-64-36(59)10-3-16(43)26(51)17(44)4-10)65-41(69-37(60)11-5-18(45)27(52)19(46)6-11)34(33)68-39(62)13-7-20(47)29(54)30(55)23(13)24(31(56)35(57)58)14(8-22(48)49)40(63)66-32/h1-7,14,21,24,31-34,41-47,50-56H,8-9H2,(H,48,49)(H,57,58)/t14-,21+,24-,31-,32+,33-,34+,41-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 974.69 g/mol, XLogP of -0.11, 11 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163050671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).