methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate

C41H75NO12 — CID 157295985

About methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate

methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate (PubChem CID 157295985) has the molecular formula C41H75NO12 and a molecular weight of 774.05 g/mol. Its IUPAC name is methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate
• PubChem CID: 157295985
• Molecular Formula: C41H75NO12
• Molecular Weight: 774.05 g/mol
• Exact Mass: 773.53
• IUPAC Name: methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(OC2C[C@@](C)(OC)C(C)[C@H](C)O2)[C@H](C)C(OC2O[C@H](C)CC(N(C)C)C2C(=O)OC)[C@](C)(O)C[C@@H](C)CC[C@H](C)C(O)[C@@]1(C)O
• InChI: InChI=1S/C41H75NO12/c1-16-30-41(11,47)34(43)23(3)18-17-22(2)20-39(9,46)35(54-38-32(37(45)48-14)29(42(12)13)19-24(4)50-38)25(5)33(26(6)36(44)52-30)53-31-21-40(10,49-15)27(7)28(8)51-31/h22-35,38,43,46-47H,16-21H2,1-15H3/t22-,23-,24+,25-,26+,27?,28-,29?,30+,31?,32?,33?,34?,35?,38?,39+,40+,41-/m0/s1
• InChIKey: GOAGLMQUCZWSNW-NPJJHRSASA-N
• XLogP: 4.70
• TPSA: 162.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.05
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate?

The IUPAC name of methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate (CID 157295985) is methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate.

What is the SMILES notation for methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate?

The canonical SMILES for methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate is CC[C@H]1OC(=O)[C@H](C)C(OC2C[C@@](C)(OC)C(C)[C@H](C)O2)[C@H](C)C(OC2O[C@H](C)CC(N(C)C)C2C(=O)OC)[C@](C)(O)C[C@@H](C)CC[C@H](C)C(O)[C@@]1(C)O.

What is the InChIKey of methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate?

The InChIKey is GOAGLMQUCZWSNW-NPJJHRSASA-N. The full InChI is InChI=1S/C41H75NO12/c1-16-30-41(11,47)34(43)23(3)18-17-22(2)20-39(9,46)35(54-38-32(37(45)48-14)29(42(12)13)19-24(4)50-38)25(5)33(26(6)36(44)52-30)53-31-21-40(10,49-15)27(7)28(8)51-31/h22-35,38,43,46-47H,16-21H2,1-15H3/t22-,23-,24+,25-,26+,27?,28-,29?,30+,31?,32?,33?,34?,35?,38?,39+,40+,41-/m0/s1.

What are the key properties of methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate?

methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate has a molecular weight of 774.05 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-4-(dimethylamino)-2-[[(3R,5S,7R,9S,12S,14R,15R)-15-ethyl-7,13,14-trihydroxy-4-[(4R,6S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,12,14-hexamethyl-2-oxo-oxacyclopentadec-6-yl]oxy]-6-methyloxane-3-carboxylate is sourced from PubChem (CID 157295985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).