[(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C45H76N2O14 — CID 143094060

About [(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 143094060) has the molecular formula C45H76N2O14 and a molecular weight of 869.10 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 143094060
• Molecular Formula: C45H76N2O14
• Molecular Weight: 869.10 g/mol
• Exact Mass: 868.53
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: C=C1CO/N=C2\[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@@H](C)[C@H](C1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]2C
• InChI: InChI=1S/C45H76N2O14/c1-17-34-45(13,52)38(50)28(7)36-24(3)19-44(12,54-21-23(2)22-55-46-36)39(61-42-37(58-30(9)48)32(47(14)15)18-25(4)56-42)26(5)35(27(6)41(51)60-34)33-20-43(11,53-16)40(29(8)57-33)59-31(10)49/h24-29,32-35,37-40,42,50,52H,2,17-22H2,1,3-16H3/b46-36+/t24-,25-,26+,27-,28+,29+,32+,33?,34-,35+,37-,38-,39-,40+,42+,43-,44-,45-/m1/s1
• InChIKey: UYVSAHGQUSWCOL-YHCSWBSUSA-N
• XLogP: 4.60
• TPSA: 190.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.10
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 143094060) is [(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is C=C1CO/N=C2\[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@@H](C)[C@H](C1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]2C.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The InChIKey is UYVSAHGQUSWCOL-YHCSWBSUSA-N. The full InChI is InChI=1S/C45H76N2O14/c1-17-34-45(13,52)38(50)28(7)36-24(3)19-44(12,54-21-23(2)22-55-46-36)39(61-42-37(58-30(9)48)32(47(14)15)18-25(4)56-42)26(5)35(27(6)41(51)60-34)33-20-43(11,53-16)40(29(8)57-33)59-31(10)49/h24-29,32-35,37-40,42,50,52H,2,17-22H2,1,3-16H3/b46-36+/t24-,25-,26+,27-,28+,29+,32+,33?,34-,35+,37-,38-,39-,40+,42+,43-,44-,45-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 869.10 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 143094060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).