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

C53H84N6O14 — CID 118136897

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

(1R,2S,3R,6R,8S,9R,10R,16R,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one (PubChem CID 118136897) has the molecular formula C53H84N6O14 and a molecular weight of 1029.28 g/mol. Its IUPAC name is (1R,2S,3R,6R,8S,9R,10R,16R,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one.

Molecular Properties

• Compound Name: (1R,2S,3R,6R,8S,9R,10R,16R,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one
• PubChem CID: 118136897
• Molecular Formula: C53H84N6O14
• Molecular Weight: 1029.28 g/mol
• Exact Mass: 1028.60
• IUPAC Name: (1R,2S,3R,6R,8S,9R,10R,16R,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one
• SMILES: C=C1CC[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)CCc3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]1O)[C@@H](C)C(O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C53H84N6O14/c1-14-42-53(11,63)40-20-15-30(2)29-68-52(10,26-31(3)44(55-64)33(40)5)48(34(6)46(35(7)49(62)71-42)72-43-27-51(9,67-13)47(61)36(8)70-43)73-50-45(60)41(25-32(4)69-50)57(12)23-22-38-28-58(56-54-38)24-21-37-16-18-39(19-17-37)59(65)66/h16-19,28,31-36,40-43,45-48,50,60-61,63-64H,2,14-15,20-27,29H2,1,3-13H3/b55-44+/t31-,32-,33-,34+,35-,36+,40-,41+,42-,43+,45-,46?,47+,48-,50+,51-,52-,53+/m1/s1
• InChIKey: LEJRPWYWEGQPKB-RBHWMBHZSA-N
• XLogP: 6.03
• TPSA: 252.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.28
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2S,3R,6R,8S,9R,10R,16R,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one (CID 118136897) is (1R,2S,3R,6R,8S,9R,10R,16R,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one.

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

The canonical SMILES for (1R,2S,3R,6R,8S,9R,10R,16R,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one is C=C1CC[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)CCc3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]1O)[C@@H](C)C(O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.

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

The InChIKey is LEJRPWYWEGQPKB-RBHWMBHZSA-N. The full InChI is InChI=1S/C53H84N6O14/c1-14-42-53(11,63)40-20-15-30(2)29-68-52(10,26-31(3)44(55-64)33(40)5)48(34(6)46(35(7)49(62)71-42)72-43-27-51(9,67-13)47(61)36(8)70-43)73-50-45(60)41(25-32(4)69-50)57(12)23-22-38-28-58(56-54-38)24-21-37-16-18-39(19-17-37)59(65)66/h16-19,28,31-36,40-43,45-48,50,60-61,63-64H,2,14-15,20-27,29H2,1,3-13H3/b55-44+/t31-,32-,33-,34+,35-,36+,40-,41+,42-,43+,45-,46?,47+,48-,50+,51-,52-,53+/m1/s1.

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

(1R,2S,3R,6R,8S,9R,10R,16R,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one has a molecular weight of 1029.28 g/mol, XLogP of 6.03, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,6R,8S,9R,10R,16R,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one is sourced from PubChem (CID 118136897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).