(3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid

C39H61NO14 — CID 125125082

About (3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid

(3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid (PubChem CID 125125082) has the molecular formula C39H61NO14 and a molecular weight of 767.91 g/mol. Its IUPAC name is (3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid
• PubChem CID: 125125082
• Molecular Formula: C39H61NO14
• Molecular Weight: 767.91 g/mol
• Exact Mass: 767.41
• IUPAC Name: (3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid
• SMILES: CCC[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H](O)[C@H](C(=O)O)[C@H](O)CC(=O)C[C@H](O)CCCC(=O)C[C@@H](O)[C@@H](CC)C(=O)O1
• InChI: InChI=1S/C39H61NO14/c1-4-14-27-17-11-9-7-6-8-10-12-18-28(54-39-36(48)34(40)35(47)23(3)52-39)22-32(46)33(37(49)50)31(45)21-26(43)19-24(41)15-13-16-25(42)20-30(44)29(5-2)38(51)53-27/h6-12,18,23-24,27-36,39,41,44-48H,4-5,13-17,19-22,40H2,1-3H3,(H,49,50)/t23-,24-,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,39+/m1/s1
• InChIKey: NFPGARBTLUEZRE-USSUJLKDSA-N
• XLogP: 1.55
• TPSA: 263.60 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	1.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid?

The IUPAC name of (3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid (CID 125125082) is (3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid.

What is the SMILES notation for (3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid?

The canonical SMILES for (3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid is CCC[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H](O)[C@H](C(=O)O)[C@H](O)CC(=O)C[C@H](O)CCCC(=O)C[C@@H](O)[C@@H](CC)C(=O)O1.

What is the InChIKey of (3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid?

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

What are the key properties of (3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid?

(3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid has a molecular weight of 767.91 g/mol, XLogP of 1.55, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,10R,14R,15S,16S,18R,28R)-18-[(2R,3S,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid is sourced from PubChem (CID 125125082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).