(1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid

C34H51NO13 — CID 177487957

About (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid

(1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid (PubChem CID 177487957) has the molecular formula C34H51NO13 and a molecular weight of 681.78 g/mol. Its IUPAC name is (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
• PubChem CID: 177487957
• Molecular Formula: C34H51NO13
• Molecular Weight: 681.78 g/mol
• Exact Mass: 681.34
• IUPAC Name: (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
• SMILES: C[C@H]1/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)C/C=C/C(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O
• InChI: InChI=1S/C34H51NO13/c1-19-11-8-6-4-5-7-9-13-24(47-33-31(41)29(35)30(40)21(3)46-33)16-26-28(32(42)43)25(38)18-34(44,48-26)17-23(37)15-22(36)12-10-14-27(39)45-20(19)2/h4-11,13-14,19-26,28-31,33,36-38,40-41,44H,12,15-18,35H2,1-3H3,(H,42,43)/b6-4+,7-5+,11-8+,13-9+,14-10+/t19-,20+,21+,22-,23-,24-,25-,26-,28+,29-,30+,31-,33-,34+/m0/s1
• InChIKey: VHMCOPURFQAZFP-KJWBGIDASA-N
• XLogP: 0.35
• TPSA: 238.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.78
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?

The IUPAC name of (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid (CID 177487957) is (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid.

What is the SMILES notation for (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?

The canonical SMILES for (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid is C[C@H]1/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)C/C=C/C(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O.

What is the InChIKey of (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?

The InChIKey is VHMCOPURFQAZFP-KJWBGIDASA-N. The full InChI is InChI=1S/C34H51NO13/c1-19-11-8-6-4-5-7-9-13-24(47-33-31(41)29(35)30(40)21(3)46-33)16-26-28(32(42)43)25(38)18-34(44,48-26)17-23(37)15-22(36)12-10-14-27(39)45-20(19)2/h4-11,13-14,19-26,28-31,33,36-38,40-41,44H,12,15-18,35H2,1-3H3,(H,42,43)/b6-4+,7-5+,11-8+,13-9+,14-10+/t19-,20+,21+,22-,23-,24-,25-,26-,28+,29-,30+,31-,33-,34+/m0/s1.

What are the key properties of (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid?

(1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid has a molecular weight of 681.78 g/mol, XLogP of 0.35, 3 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S,7E,11R,12S,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid is sourced from PubChem (CID 177487957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).