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

C45H71NO18 — CID 162991916

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

[(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-acetyloxy-6-[(2S,3S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-4-acetyloxy-3-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate (PubChem CID 162991916) has the molecular formula C45H71NO18 and a molecular weight of 914.05 g/mol. Its IUPAC name is [(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-acetyloxy-6-[(2S,3S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-4-acetyloxy-3-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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,9S,10R,11E,13E,16S)-10-acetyloxy-6-[(2S,3S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-4-acetyloxy-3-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
• PubChem CID: 162991916
• Molecular Formula: C45H71NO18
• Molecular Weight: 914.05 g/mol
• Exact Mass: 913.47
• IUPAC Name: [(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-acetyloxy-6-[(2S,3S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-4-acetyloxy-3-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
• SMILES: CCC(=O)O[C@@H]1CC(=O)O[C@@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)[C@H](OC(=O)CC)[C@](C)(OC(C)=O)[C@H]3O)[C@H](N(C)C)[C@@H]2O)[C@H]1OC
• InChI: InChI=1S/C45H71NO18/c1-13-33(50)60-32-23-35(52)56-25(4)18-16-15-17-19-31(59-28(7)48)24(3)22-30(20-21-47)39(40(32)55-12)63-43-37(53)36(46(10)11)38(26(5)57-43)62-44-41(54)45(9,64-29(8)49)42(27(6)58-44)61-34(51)14-2/h15-17,19,21,24-27,30-32,36-44,53-54H,13-14,18,20,22-23H2,1-12H3/b16-15+,19-17+/t24-,25-,26-,27+,30-,31-,32+,36+,37-,38+,39-,40-,41-,42-,43-,44-,45+/m0/s1
• InChIKey: FITKMXSUORRMLO-LHPYCTGESA-N
• XLogP: 2.88
• TPSA: 238.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.05
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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,9S,10R,11E,13E,16S)-10-acetyloxy-6-[(2S,3S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-4-acetyloxy-3-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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,9S,10R,11E,13E,16S)-10-acetyloxy-6-[(2S,3S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-4-acetyloxy-3-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate (CID 162991916) is [(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-acetyloxy-6-[(2S,3S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-4-acetyloxy-3-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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,9S,10R,11E,13E,16S)-10-acetyloxy-6-[(2S,3S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-4-acetyloxy-3-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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,9S,10R,11E,13E,16S)-10-acetyloxy-6-[(2S,3S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-4-acetyloxy-3-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate is CCC(=O)O[C@@H]1CC(=O)O[C@@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)[C@H](OC(=O)CC)[C@](C)(OC(C)=O)[C@H]3O)[C@H](N(C)C)[C@@H]2O)[C@H]1OC.

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

The InChIKey is FITKMXSUORRMLO-LHPYCTGESA-N. The full InChI is InChI=1S/C45H71NO18/c1-13-33(50)60-32-23-35(52)56-25(4)18-16-15-17-19-31(59-28(7)48)24(3)22-30(20-21-47)39(40(32)55-12)63-43-37(53)36(46(10)11)38(26(5)57-43)62-44-41(54)45(9,64-29(8)49)42(27(6)58-44)61-34(51)14-2/h15-17,19,21,24-27,30-32,36-44,53-54H,13-14,18,20,22-23H2,1-12H3/b16-15+,19-17+/t24-,25-,26-,27+,30-,31-,32+,36+,37-,38+,39-,40-,41-,42-,43-,44-,45+/m0/s1.

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

[(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-acetyloxy-6-[(2S,3S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-4-acetyloxy-3-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate has a molecular weight of 914.05 g/mol, XLogP of 2.88, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-acetyloxy-6-[(2S,3S,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-4-acetyloxy-3-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate is sourced from PubChem (CID 162991916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).