(1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid

C32H29NO12 — CID 162825157

About (1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid

(1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid (PubChem CID 162825157) has the molecular formula C32H29NO12 and a molecular weight of 619.58 g/mol. Its IUPAC name is (1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid.

Molecular Properties

• Compound Name: (1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid
• PubChem CID: 162825157
• Molecular Formula: C32H29NO12
• Molecular Weight: 619.58 g/mol
• Exact Mass: 619.17
• IUPAC Name: (1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid
• SMILES: COc1ccc2c(c1OC)O[C@@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)N[C@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O4)[C@H](O)[C@@H](O)[C@@H]2O
• InChI: InChI=1S/C32H29NO12/c1-40-18-7-6-15-17-12-42-27-21(24(17)43-25(15)26(18)41-2)16(13-4-3-5-14(34)10-13)11-19-22(27)33-20-8-9-31(30(38)39)28(36)23(35)29(37)32(20,44-19)45-31/h3-11,17,20,23-24,28-29,33-37H,12H2,1-2H3,(H,38,39)/t17-,20-,23-,24-,28-,29+,31+,32+/m0/s1
• InChIKey: LQLYWFYATHRVGT-UQIFQIDHSA-N
• XLogP: 2.06
• TPSA: 185.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.58
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid?

The IUPAC name of (1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid (CID 162825157) is (1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid.

What is the SMILES notation for (1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid?

The canonical SMILES for (1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid is COc1ccc2c(c1OC)O[C@@H]1c3c(-c4cccc(O)c4)cc4c(c3OC[C@@H]21)N[C@H]1C=C[C@@]2(C(=O)O)O[C@@]1(O4)[C@H](O)[C@@H](O)[C@@H]2O.

What is the InChIKey of (1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid?

The InChIKey is LQLYWFYATHRVGT-UQIFQIDHSA-N. The full InChI is InChI=1S/C32H29NO12/c1-40-18-7-6-15-17-12-42-27-21(24(17)43-25(15)26(18)41-2)16(13-4-3-5-14(34)10-13)11-19-22(27)33-20-8-9-31(30(38)39)28(36)23(35)29(37)32(20,44-19)45-31/h3-11,17,20,23-24,28-29,33-37H,12H2,1-2H3,(H,38,39)/t17-,20-,23-,24-,28-,29+,31+,32+/m0/s1.

What are the key properties of (1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid?

(1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid has a molecular weight of 619.58 g/mol, XLogP of 2.06, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S,15R,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-2,8,17,28-tetraoxa-20-azaheptacyclo[22.3.1.01,21.03,19.06,18.07,15.09,14]octacosa-3(19),4,6(18),9(14),10,12,22-heptaene-24-carboxylic acid is sourced from PubChem (CID 162825157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).