[(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate — IUPAC name, SMILES, InChIKey & properties

Name: [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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

[(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 134317127) has the molecular formula C49H80N2O14 and a molecular weight of 921.18 g/mol. Its IUPAC name is [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name	[(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
PubChem CID	134317127
Molecular Formula	C49H80N2O14
Molecular Weight	921.18 g/mol
Exact Mass	920.56
IUPAC Name	[(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
SMILES	C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2C(C)[C@H](OC3C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\OC(C)=O)[C@@H]3C)[C@@H]1C
InChI	InChI=1S/C49H80N2O14/c1-18-20-21-51(16)37-22-29(5)59-46(30(37)6)64-42-32(8)41(63-39-24-47(13,56-17)44(34(10)60-39)61-35(11)52)33(9)45(54)62-38(19-2)49(15,55)43-31(7)40(50-65-36(12)53)28(4)23-48(42,14)58-26-27(3)25-57-43/h1,28-34,37-39,41-44,46,55H,3,19-26H2,2,4-17H3/b50-40+/t28-,29-,30-,31+,32?,33-,34+,37+,38-,39?,41+,42-,43-,44+,46?,47-,48-,49-/m1/s1
InChIKey	ONJOYMHWJIITDJ-GVFMDWIQSA-N
XLogP	5.99
TPSA	179.34 Å²
H-Bond Donors	1
H-Bond Acceptors	16
Rotatable Bonds	11
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.18
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (CID 134317127) is [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

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

The canonical SMILES for [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2C(C)[C@H](OC3C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\OC(C)=O)[C@@H]3C)[C@@H]1C.

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

The InChIKey is ONJOYMHWJIITDJ-GVFMDWIQSA-N. The full InChI is InChI=1S/C49H80N2O14/c1-18-20-21-51(16)37-22-29(5)59-46(30(37)6)64-42-32(8)41(63-39-24-47(13,56-17)44(34(10)60-39)61-35(11)52)33(9)45(54)62-38(19-2)49(15,55)43-31(7)40(50-65-36(12)53)28(4)23-48(42,14)58-26-27(3)25-57-43/h1,28-34,37-39,41-44,46,55H,3,19-26H2,2,4-17H3/b50-40+/t28-,29-,30-,31+,32?,33-,34+,37+,38-,39?,41+,42-,43-,44+,46?,47-,48-,49-/m1/s1.

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

Where does this data come from?

All data for [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 134317127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).