[(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C39H62N4O13 — CID 23725178

About [(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 23725178) has the molecular formula C39H62N4O13 and a molecular weight of 794.94 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 23725178
• Molecular Formula: C39H62N4O13
• Molecular Weight: 794.94 g/mol
• Exact Mass: 794.43
• IUPAC Name: [(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: C=C1CNC(=O)O[C@]2(C)C[C@@H](C)/C(=N/OC(C)=O)[C@H](C)[C@@H]3NC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC1)[C@H](C)[C@H]2O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C39H62N4O13/c1-14-28-39(11)32(41-37(48)55-39)22(5)29(42-56-26(9)45)20(3)16-38(10)33(53-35-31(51-25(8)44)27(43(12)13)15-21(4)50-35)23(6)30(24(7)34(46)52-28)49-18-19(2)17-40-36(47)54-38/h20-24,27-28,30-33,35H,2,14-18H2,1,3-13H3,(H,40,47)(H,41,48)/b42-29-/t20-,21+,22+,23+,24-,27-,28-,30+,31+,32+,33-,35-,38-,39-/m1/s1
• InChIKey: GOCWPDDGFKXGHZ-BYRLEBEBSA-N
• XLogP: 3.86
• TPSA: 198.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.94
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 23725178) is [(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is C=C1CNC(=O)O[C@]2(C)C[C@@H](C)/C(=N/OC(C)=O)[C@H](C)[C@@H]3NC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC1)[C@H](C)[C@H]2O[C@H]1O[C@@H](C)C[C@@H](N(C)C)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The InChIKey is GOCWPDDGFKXGHZ-BYRLEBEBSA-N. The full InChI is InChI=1S/C39H62N4O13/c1-14-28-39(11)32(41-37(48)55-39)22(5)29(42-56-26(9)45)20(3)16-38(10)33(53-35-31(51-25(8)44)27(43(12)13)15-21(4)50-35)23(6)30(24(7)34(46)52-28)49-18-19(2)17-40-36(47)54-38/h20-24,27-28,30-33,35H,2,14-18H2,1,3-13H3,(H,40,47)(H,41,48)/b42-29-/t20-,21+,22+,23+,24-,27-,28-,30+,31+,32+,33-,35-,38-,39-/m1/s1.

What are the key properties of [(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

[(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 794.94 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,6S)-2-[[(1S,2R,5R,6S,10S,11R,12Z,13R,15R,23S,24R)-12-acetyloxyimino-5-ethyl-2,6,11,13,15,23-hexamethyl-20-methylidene-3,8,17-trioxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-24-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 23725178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).