(1R,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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

C34H34N2O12 — CID 163051482

About (1R,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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 163051482) has the molecular formula C34H34N2O12 and a molecular weight of 662.65 g/mol. Its IUPAC name is (1R,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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: 163051482
• Molecular Formula: C34H34N2O12
• Molecular Weight: 662.65 g/mol
• Exact Mass: 662.21
• IUPAC Name: (1R,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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: CNCc1cc(OC)c(OC)c2c1[C@H]1COc3c4c(cc(-c5cccc(O)c5)c3[C@@H]1O2)O[C@@]12O[C@](C(=O)O)(C=C[C@@H]1N4)[C@@H](O)[C@H](O)[C@H]2O
• InChI: InChI=1S/C34H34N2O12/c1-35-12-15-10-20(43-2)27(44-3)29-22(15)18-13-45-28-23(26(18)46-29)17(14-5-4-6-16(37)9-14)11-19-24(28)36-21-7-8-33(32(41)42)30(39)25(38)31(40)34(21,47-19)48-33/h4-11,18,21,25-26,30-31,35-40H,12-13H2,1-3H3,(H,41,42)/t18-,21+,25+,26-,30+,31-,33-,34-/m1/s1
• InChIKey: SVUGTGGMCQJELP-HRAVAXMPSA-N
• XLogP: 1.78
• TPSA: 197.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.65
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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 163051482) is (1R,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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 CNCc1cc(OC)c(OC)c2c1[C@H]1COc3c4c(cc(-c5cccc(O)c5)c3[C@@H]1O2)O[C@@]12O[C@](C(=O)O)(C=C[C@@H]1N4)[C@@H](O)[C@H](O)[C@H]2O.

What is the InChIKey of (1R,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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 SVUGTGGMCQJELP-HRAVAXMPSA-N. The full InChI is InChI=1S/C34H34N2O12/c1-35-12-15-10-20(43-2)27(44-3)29-22(15)18-13-45-28-23(26(18)46-29)17(14-5-4-6-16(37)9-14)11-19-24(28)36-21-7-8-33(32(41)42)30(39)25(38)31(40)34(21,47-19)48-33/h4-11,18,21,25-26,30-31,35-40H,12-13H2,1-3H3,(H,41,42)/t18-,21+,25+,26-,30+,31-,33-,34-/m1/s1.

What are the key properties of (1R,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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 662.65 g/mol, XLogP of 1.78, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7R,15S,21S,24R,25S,26S,27R)-25,26,27-trihydroxy-5-(3-hydroxyphenyl)-10,11-dimethoxy-13-(methylaminomethyl)-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 163051482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).