(1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

C39H61NO14 — CID 162866155

About (1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid

(1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid (PubChem CID 162866155) has the molecular formula C39H61NO14 and a molecular weight of 767.91 g/mol. Its IUPAC name is (1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
• PubChem CID: 162866155
• Molecular Formula: C39H61NO14
• Molecular Weight: 767.91 g/mol
• Exact Mass: 767.41
• IUPAC Name: (1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
• SMILES: CCC[C@@H]1C/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)CCCC(=O)C[C@H](O)[C@@H](CC)C(=O)O1)C[C@@H](O)[C@H]2C(=O)O
• InChI: InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35+,38+,39-/m1/s1
• InChIKey: AWGBZRVEGDNLDZ-PAHQMEBDSA-N
• XLogP: 1.70
• TPSA: 255.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.91
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid?

The IUPAC name of (1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid (CID 162866155) is (1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid.

What is the SMILES notation for (1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid?

The canonical SMILES for (1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid is CCC[C@@H]1C/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)CCCC(=O)C[C@H](O)[C@@H](CC)C(=O)O1)C[C@@H](O)[C@H]2C(=O)O.

What is the InChIKey of (1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid?

The InChIKey is AWGBZRVEGDNLDZ-PAHQMEBDSA-N. The full InChI is InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35+,38+,39-/m1/s1.

What are the key properties of (1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid?

(1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid has a molecular weight of 767.91 g/mol, XLogP of 1.70, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,9S,10R,13R,15E,17E,19E,21E,23R,25S,26R,27R)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid is sourced from PubChem (CID 162866155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).