(1R,7R,15S,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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

C34H34N2O13 — CID 163086287

About (1R,7R,15S,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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 163086287) has the molecular formula C34H34N2O13 and a molecular weight of 678.65 g/mol. Its IUPAC name is (1R,7R,15S,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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: 163086287
• Molecular Formula: C34H34N2O13
• Molecular Weight: 678.65 g/mol
• Exact Mass: 678.21
• IUPAC Name: (1R,7R,15S,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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]1[C@@H](O)Oc3c4c(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/C34H34N2O13/c1-35-12-14-10-18(44-2)25(45-3)28-20(14)22-26(46-28)21-16(13-5-4-6-15(37)9-13)11-17-23(27(21)47-31(22)41)36-19-7-8-33(32(42)43)29(39)24(38)30(40)34(19,48-17)49-33/h4-11,19,22,24,26,29-31,35-41H,12H2,1-3H3,(H,42,43)/t19-,22+,24+,26+,29+,30-,31+,33+,34-/m1/s1
• InChIKey: KYYHZBPWFFUJOU-MCXXWPIRSA-N
• XLogP: 1.10
• TPSA: 217.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.65
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,7R,15S,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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 163086287) is (1R,7R,15S,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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]1[C@@H](O)Oc3c4c(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,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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 KYYHZBPWFFUJOU-MCXXWPIRSA-N. The full InChI is InChI=1S/C34H34N2O13/c1-35-12-14-10-18(44-2)25(45-3)28-20(14)22-26(46-28)21-16(13-5-4-6-15(37)9-13)11-17-23(27(21)47-31(22)41)36-19-7-8-33(32(42)43)29(39)24(38)30(40)34(19,48-17)49-33/h4-11,19,22,24,26,29-31,35-41H,12H2,1-3H3,(H,42,43)/t19-,22+,24+,26+,29+,30-,31+,33+,34-/m1/s1.

What are the key properties of (1R,7R,15S,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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 678.65 g/mol, XLogP of 1.10, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7R,15S,16S,21R,24S,25S,26S,27R)-16,25,26,27-tetrahydroxy-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 163086287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).