[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate

C45H77NO14 — CID 10724265

About [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate

[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate (PubChem CID 10724265) has the molecular formula C45H77NO14 and a molecular weight of 856.10 g/mol. Its IUPAC name is [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate.

Molecular Properties

• Compound Name: [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate
• PubChem CID: 10724265
• Molecular Formula: C45H77NO14
• Molecular Weight: 856.10 g/mol
• Exact Mass: 855.53
• IUPAC Name: [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate
• SMILES: CCCCCCO[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@@H](N(C)C)[C@H](O)[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@H]2C)C[C@]1(C)OC
• InChI: InChI=1S/C45H77NO14/c1-12-14-15-19-24-54-43-31(6)56-37(27-45(43,7)53-11)59-40-30(5)57-44(39(51)38(40)46(8)9)60-41-32(22-23-47)25-28(3)33(48)21-18-16-17-20-29(4)55-36(50)26-34(42(41)52-10)58-35(49)13-2/h16-18,21,23,28-34,37-44,48,51H,12-15,19-20,22,24-27H2,1-11H3/b17-16+,21-18+/t28-,29-,30+,31-,32+,33+,34-,37-,38+,39+,40+,41+,42+,43-,44-,45+/m1/s1
• InChIKey: SWEKJKMJNVDZRY-CAUHBYCTSA-N
• XLogP: 5.07
• TPSA: 177.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.10
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate?

The IUPAC name of [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate (CID 10724265) is [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate.

What is the SMILES notation for [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate?

The canonical SMILES for [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate is CCCCCCO[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@@H](N(C)C)[C@H](O)[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@H]2C)C[C@]1(C)OC.

What is the InChIKey of [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate?

The InChIKey is SWEKJKMJNVDZRY-CAUHBYCTSA-N. The full InChI is InChI=1S/C45H77NO14/c1-12-14-15-19-24-54-43-31(6)56-37(27-45(43,7)53-11)59-40-30(5)57-44(39(51)38(40)46(8)9)60-41-32(22-23-47)25-28(3)33(48)21-18-16-17-20-29(4)55-36(50)26-34(42(41)52-10)58-35(49)13-2/h16-18,21,23,28-34,37-44,48,51H,12-15,19-20,22,24-27H2,1-11H3/b17-16+,21-18+/t28-,29-,30+,31-,32+,33+,34-,37-,38+,39+,40+,41+,42+,43-,44-,45+/m1/s1.

What are the key properties of [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate?

[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate has a molecular weight of 856.10 g/mol, XLogP of 5.07, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-5-[(2R,4S,5R,6R)-5-hexoxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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] propanoate is sourced from PubChem (CID 10724265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).