[6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate

C41H69NO13 — CID 45358332

About [6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate

[6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate (PubChem CID 45358332) has the molecular formula C41H69NO13 and a molecular weight of 784.00 g/mol. Its IUPAC name is [6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate
• PubChem CID: 45358332
• Molecular Formula: C41H69NO13
• Molecular Weight: 784.00 g/mol
• Exact Mass: 783.48
• IUPAC Name: [6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate
• SMILES: CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/C(O)[C@H](C)CC(CC=O)[C@@H]1OC1OC(C)C(OC2CC(C)(C)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O
• InChI: InChI=1S/C41H69NO13/c1-23(2)19-31(46)53-39-27(6)51-33(22-41(39,7)8)54-36-26(5)52-40(35(48)34(36)42(9)10)55-37-28(17-18-43)20-24(3)29(44)16-14-12-13-15-25(4)50-32(47)21-30(45)38(37)49-11/h12-14,16,18,23-30,33-40,44-45,48H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29?,30-,33?,34?,35?,36?,37+,38+,39?,40?/m1/s1
• InChIKey: PKDCCWOXZIHRIH-QKIVJDDPSA-N
• XLogP: 3.72
• TPSA: 179.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.00
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate?

The IUPAC name of [6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate (CID 45358332) is [6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate.

What is the SMILES notation for [6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate?

The canonical SMILES for [6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate is CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/C(O)[C@H](C)CC(CC=O)[C@@H]1OC1OC(C)C(OC2CC(C)(C)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O.

What is the InChIKey of [6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate?

The InChIKey is PKDCCWOXZIHRIH-QKIVJDDPSA-N. The full InChI is InChI=1S/C41H69NO13/c1-23(2)19-31(46)53-39-27(6)51-33(22-41(39,7)8)54-36-26(5)52-40(35(48)34(36)42(9)10)55-37-28(17-18-43)20-24(3)29(44)16-14-12-13-15-25(4)50-32(47)21-30(45)38(37)49-11/h12-14,16,18,23-30,33-40,44-45,48H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29?,30-,33?,34?,35?,36?,37+,38+,39?,40?/m1/s1.

What are the key properties of [6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate?

[6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate has a molecular weight of 784.00 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[[(4R,5S,6S,9R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4,4-trimethyloxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 45358332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).