(2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid

C27H24O20 — CID 162905655

IUPAC(2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid
SMILESO=C(O)C[C@H]1C(=O)O[C@@H](CO)[C@H](O)[C@H]2OC(=O)c3c(c(O)c(O)c(O)c3[C@H]1[C@@H](O)C(=O)O)-c1c(O)c(O)c(O)c3c1C(=O)OC2[C@@H]3O
InChIInChI=1S/C27H24O20/c28-2-4-13(31)22-23-18(36)12-11(27(44)47-23)9(16(34)21(39)17(12)35)8-10(26(43)46-22)7(14(32)20(38)15(8)33)6(19(37)24(40)41)3(1-5(29)30)25(42)45-4/h3-4,6,13,18-19,22-23,28,31-39H,1-2H2,(H,29,30)(H,40,41)/t3-,4+,6+,13+,18-,19-,22-,23?/m1/s1
InChIKeyVIWGFBLBMMIOJA-BXACLFSUSA-N
MW668.47 g/mol
LogP-2.40
Rot. Bonds5

About (2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid

(2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid (PubChem CID 162905655) has the molecular formula C27H24O20 and a molecular weight of 668.47 g/mol. Its IUPAC name is (2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid
PubChem CID162905655
Molecular FormulaC27H24O20
Molecular Weight668.47 g/mol
Exact Mass668.09
IUPAC Name(2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid
SMILESO=C(O)C[C@H]1C(=O)O[C@@H](CO)[C@H](O)[C@H]2OC(=O)c3c(c(O)c(O)c(O)c3[C@H]1[C@@H](O)C(=O)O)-c1c(O)c(O)c(O)c3c1C(=O)OC2[C@@H]3O
InChIInChI=1S/C27H24O20/c28-2-4-13(31)22-23-18(36)12-11(27(44)47-23)9(16(34)21(39)17(12)35)8-10(26(43)46-22)7(14(32)20(38)15(8)33)6(19(37)24(40)41)3(1-5(29)30)25(42)45-4/h3-4,6,13,18-19,22-23,28,31-39H,1-2H2,(H,29,30)(H,40,41)/t3-,4+,6+,13+,18-,19-,22-,23?/m1/s1
InChIKeyVIWGFBLBMMIOJA-BXACLFSUSA-N
XLogP-2.40
TPSA355.80 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.47
LogP ≤ 5-2.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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 (2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid?
The IUPAC name of (2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid (CID 162905655) is (2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid is O=C(O)C[C@H]1C(=O)O[C@@H](CO)[C@H](O)[C@H]2OC(=O)c3c(c(O)c(O)c(O)c3[C@H]1[C@@H](O)C(=O)O)-c1c(O)c(O)c(O)c3c1C(=O)OC2[C@@H]3O.
What is the InChIKey of (2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid?
The InChIKey is VIWGFBLBMMIOJA-BXACLFSUSA-N. The full InChI is InChI=1S/C27H24O20/c28-2-4-13(31)22-23-18(36)12-11(27(44)47-23)9(16(34)21(39)17(12)35)8-10(26(43)46-22)7(14(32)20(38)15(8)33)6(19(37)24(40)41)3(1-5(29)30)25(42)45-4/h3-4,6,13,18-19,22-23,28,31-39H,1-2H2,(H,29,30)(H,40,41)/t3-,4+,6+,13+,18-,19-,22-,23?/m1/s1.
What are the key properties of (2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid?
(2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid has a molecular weight of 668.47 g/mol, XLogP of -2.40, 5 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6S,7R,10S,11S,12R,25R)-7-(carboxymethyl)-2,3,4,11,18,19,20,25-octahydroxy-10-(hydroxymethyl)-8,15,23-trioxo-9,14,24-trioxapentacyclo[10.9.3.113,17.05,22.016,21]pentacosa-1(22),2,4,16(21),17,19-hexaen-6-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 162905655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).