[(2S,3R,4S,6R)-2-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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

C45H76N2O15 — CID 90791933

About [(2S,3R,4S,6R)-2-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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 90791933) has the molecular formula C45H76N2O15 and a molecular weight of 885.10 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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: 90791933
• Molecular Formula: C45H76N2O15
• Molecular Weight: 885.10 g/mol
• Exact Mass: 884.52
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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=C1CON=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](OC1C[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/C45H76N2O15/c1-17-33-45(13,52)38(50)26(5)35-24(3)19-44(12,54-21-23(2)22-55-46-35)39(62-42-37(58-30(9)48)32(47(14)15)18-25(4)56-42)27(6)36(28(7)41(51)60-33)61-34-20-43(11,53-16)40(29(8)57-34)59-31(10)49/h24-29,32-34,36-40,42,50,52H,2,17-22H2,1,3-16H3/t24-,25-,26+,27+,28-,29+,32+,33-,34?,36+,37-,38-,39-,40+,42+,43-,44-,45-/m1/s1
• InChIKey: RUCPBMREMUCMSM-ZVQKEJCISA-N
• XLogP: 4.32
• TPSA: 199.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.10
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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 90791933) is [(2S,3R,4S,6R)-2-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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=C1CON=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](OC1C[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-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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 RUCPBMREMUCMSM-ZVQKEJCISA-N. The full InChI is InChI=1S/C45H76N2O15/c1-17-33-45(13,52)38(50)26(5)35-24(3)19-44(12,54-21-23(2)22-55-46-35)39(62-42-37(58-30(9)48)32(47(14)15)18-25(4)56-42)27(6)36(28(7)41(51)60-33)61-34-20-43(11,53-16)40(29(8)57-34)59-31(10)49/h24-29,32-34,36-40,42,50,52H,2,17-22H2,1,3-16H3/t24-,25-,26+,27+,28-,29+,32+,33-,34?,36+,37-,38-,39-,40+,42+,43-,44-,45-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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 885.10 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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 90791933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).