4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid

C34H60N2O11 — CID 71766879

About 4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid

4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 71766879) has the molecular formula C34H60N2O11 and a molecular weight of 672.86 g/mol. Its IUPAC name is 4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 71766879
• Molecular Formula: C34H60N2O11
• Molecular Weight: 672.86 g/mol
• Exact Mass: 672.42
• IUPAC Name: 4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)CCC(=O)O)/C(C)=C/[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C34H60N2O11/c1-12-25-34(8,43)31(41)23(7)36(11)17-18(2)15-19(3)29(21(5)28(40)22(6)32(42)45-25)47-33-30(46-27(39)14-13-26(37)38)24(35(9)10)16-20(4)44-33/h15,18,20-25,28-31,33,40-41,43H,12-14,16-17H2,1-11H3,(H,37,38)/b19-15+/t18-,20-,21+,22-,23-,24+,25-,28+,29+,30-,31-,33+,34-/m1/s1
• InChIKey: MDCJYXRSZXQRSI-NKACMUBQSA-N
• XLogP: 2.20
• TPSA: 175.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.86
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid (CID 71766879) is 4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)CCC(=O)O)/C(C)=C/[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is MDCJYXRSZXQRSI-NKACMUBQSA-N. The full InChI is InChI=1S/C34H60N2O11/c1-12-25-34(8,43)31(41)23(7)36(11)17-18(2)15-19(3)29(21(5)28(40)22(6)32(42)45-25)47-33-30(46-27(39)14-13-26(37)38)24(35(9)10)16-20(4)44-33/h15,18,20-25,28-31,33,40-41,43H,12-14,16-17H2,1-11H3,(H,37,38)/b19-15+/t18-,20-,21+,22-,23-,24+,25-,28+,29+,30-,31-,33+,34-/m1/s1.

What are the key properties of 4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid?

4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 672.86 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 71766879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).