(1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one

C44H74N2O12 — CID 134319961

About (1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one

(1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one (PubChem CID 134319961) has the molecular formula C44H74N2O12 and a molecular weight of 823.08 g/mol. Its IUPAC name is (1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one.

Molecular Properties

• Compound Name: (1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one
• PubChem CID: 134319961
• Molecular Formula: C44H74N2O12
• Molecular Weight: 823.08 g/mol
• Exact Mass: 822.52
• IUPAC Name: (1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one
• SMILES: C#CCCN(C)C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](C3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)OC(CC)[C@@](C)(O)[C@@H]3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\O)[C@@H]3C)[C@@H]1O
• InChI: InChI=1S/C44H74N2O12/c1-15-17-18-46(13)31-19-26(5)55-41(36(31)47)58-38-27(6)34(32-21-42(10,52-14)37(48)30(9)56-32)28(7)40(49)57-33(16-2)44(12,50)39-29(8)35(45-51)25(4)20-43(38,11)54-23-24(3)22-53-39/h1,25-34,36-39,41,47-48,50-51H,3,16-23H2,2,4-14H3/b45-35+/t25-,26-,27+,28-,29+,30+,31?,32?,33?,34+,36-,37+,38-,39-,41+,42-,43-,44-/m1/s1
• InChIKey: REYVNWRRETZENW-HKMYPDGKSA-N
• XLogP: 4.33
• TPSA: 178.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.08
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one?

The IUPAC name of (1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one (CID 134319961) is (1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one.

What is the SMILES notation for (1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one?

The canonical SMILES for (1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one is C#CCCN(C)C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](C3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)OC(CC)[C@@](C)(O)[C@@H]3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\O)[C@@H]3C)[C@@H]1O.

What is the InChIKey of (1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one?

The InChIKey is REYVNWRRETZENW-HKMYPDGKSA-N. The full InChI is InChI=1S/C44H74N2O12/c1-15-17-18-46(13)31-19-26(5)55-41(36(31)47)58-38-27(6)34(32-21-42(10,52-14)37(48)30(9)56-32)28(7)40(49)57-33(16-2)44(12,50)39-29(8)35(45-51)25(4)20-43(38,11)54-23-24(3)22-53-39/h1,25-34,36-39,41,47-48,50-51H,3,16-23H2,2,4-14H3/b45-35+/t25-,26-,27+,28-,29+,30+,31?,32?,33?,34+,36-,37+,38-,39-,41+,42-,43-,44-/m1/s1.

What are the key properties of (1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one?

(1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one has a molecular weight of 823.08 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one is sourced from PubChem (CID 134319961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).