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

C40H65NO14 — CID 163056815

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

[(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4S,5S,6S,7R,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (PubChem CID 163056815) has the molecular formula C40H65NO14 and a molecular weight of 783.95 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4S,5S,6S,7R,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4S,5S,6S,7R,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• PubChem CID: 163056815
• Molecular Formula: C40H65NO14
• Molecular Weight: 783.95 g/mol
• Exact Mass: 783.44
• IUPAC Name: [(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4S,5S,6S,7R,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• SMILES: CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H](C)C(=O)/C=C\C=C/C[C@H](C)OC(=O)C[C@@H]1O
• InChI: InChI=1S/C40H65NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-27,29,32-39,44,47-48H,14,16,18-21H2,1-10H3/b12-11-,15-13-/t23-,24-,25+,26-,27-,29-,32-,33-,34+,35-,36-,37-,38-,39-,40-/m0/s1
• InChIKey: SSANHLOZXYEHCY-GOJONTAHSA-N
• XLogP: 2.65
• TPSA: 196.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.95
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4S,5S,6S,7R,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (CID 163056815) is [(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4S,5S,6S,7R,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

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

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

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

The InChIKey is SSANHLOZXYEHCY-GOJONTAHSA-N. The full InChI is InChI=1S/C40H65NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-27,29,32-39,44,47-48H,14,16,18-21H2,1-10H3/b12-11-,15-13-/t23-,24-,25+,26-,27-,29-,32-,33-,34+,35-,36-,37-,38-,39-,40-/m0/s1.

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

[(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4S,5S,6S,7R,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate has a molecular weight of 783.95 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4S,5S,6S,7R,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 163056815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).