[(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

C42H71NO14 — CID 20704778

About [(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

[(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 20704778) has the molecular formula C42H71NO14 and a molecular weight of 814.02 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
• PubChem CID: 20704778
• Molecular Formula: C42H71NO14
• Molecular Weight: 814.02 g/mol
• Exact Mass: 813.49
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
• SMILES: C=C1CO[C@H]2[C@H](C)C(=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O1)[C@@H](C)C(=O)O[C@@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C42H71NO14/c1-15-30-42(12,49)36-24(5)32(45)22(3)17-41(11,51-20-21(2)19-50-36)35(57-39-33(46)29(43(13)14)16-23(4)52-39)25(6)34(26(7)38(47)55-30)56-31-18-40(10,48)37(27(8)53-31)54-28(9)44/h22-27,29-31,33-37,39,46,48-49H,2,15-20H2,1,3-14H3/t22-,23-,24-,25+,26-,27+,29+,30+,31+,33-,34+,35-,36+,37+,39+,40-,41-,42-/m1/s1
• InChIKey: HNZHXLGMFYSNFS-VPUULCFHSA-N
• XLogP: 3.32
• TPSA: 188.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.02
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate (CID 20704778) is [(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate is C=C1CO[C@H]2[C@H](C)C(=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O1)[C@@H](C)C(=O)O[C@@H](CC)[C@@]2(C)O.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?

The InChIKey is HNZHXLGMFYSNFS-VPUULCFHSA-N. The full InChI is InChI=1S/C42H71NO14/c1-15-30-42(12,49)36-24(5)32(45)22(3)17-41(11,51-20-21(2)19-50-36)35(57-39-33(46)29(43(13)14)16-23(4)52-39)25(6)34(26(7)38(47)55-30)56-31-18-40(10,48)37(27(8)53-31)54-28(9)44/h22-27,29-31,33-37,39,46,48-49H,2,15-20H2,1,3-14H3/t22-,23-,24-,25+,26-,27+,29+,30+,31+,33-,34+,35-,36+,37+,39+,40-,41-,42-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?

[(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 814.02 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,17-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 20704778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).