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

C39H63NO15 — CID 162885671

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

[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate (PubChem CID 162885671) has the molecular formula C39H63NO15 and a molecular weight of 785.92 g/mol. Its IUPAC name is [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate.

Molecular Properties

• Compound Name: [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
• PubChem CID: 162885671
• Molecular Formula: C39H63NO15
• Molecular Weight: 785.92 g/mol
• Exact Mass: 785.42
• IUPAC Name: [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
• SMILES: CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
• InChI: InChI=1S/C39H63NO15/c1-21-18-27(16-17-41)35(36(48-10)29(52-25(5)42)19-30(45)49-22(2)14-12-11-13-15-28(21)44)55-38-33(46)32(40(8)9)34(23(3)51-38)54-31-20-39(7,47)37(24(4)50-31)53-26(6)43/h11-13,15,17,21-24,27-29,31-38,44,46-47H,14,16,18-20H2,1-10H3/b12-11+,15-13+/t21-,22-,23?,24?,27+,28+,29-,31?,32?,33?,34?,35+,36+,37?,38?,39?/m1/s1
• InChIKey: ZGKBDJKFINKSNH-UDWSMCKDSA-N
• XLogP: 1.99
• TPSA: 206.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.92
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate (CID 162885671) is [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate.

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

The canonical SMILES for [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate is CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O.

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

The InChIKey is ZGKBDJKFINKSNH-UDWSMCKDSA-N. The full InChI is InChI=1S/C39H63NO15/c1-21-18-27(16-17-41)35(36(48-10)29(52-25(5)42)19-30(45)49-22(2)14-12-11-13-15-28(21)44)55-38-33(46)32(40(8)9)34(23(3)51-38)54-31-20-39(7,47)37(24(4)50-31)53-26(6)43/h11-13,15,17,21-24,27-29,31-38,44,46-47H,14,16,18-20H2,1-10H3/b12-11+,15-13+/t21-,22-,23?,24?,27+,28+,29-,31?,32?,33?,34?,35+,36+,37?,38?,39?/m1/s1.

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

[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate has a molecular weight of 785.92 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate is sourced from PubChem (CID 162885671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).