[(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

C42H69NO16 — CID 162860667

About [(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

[(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (PubChem CID 162860667) has the molecular formula C42H69NO16 and a molecular weight of 844.00 g/mol. Its IUPAC name is [(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• PubChem CID: 162860667
• Molecular Formula: C42H69NO16
• Molecular Weight: 844.00 g/mol
• Exact Mass: 843.46
• IUPAC Name: [(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• SMILES: CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)[C@H](O)/C=C\[C@H]2O[C@H]2C[C@H](C)OC(=O)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C42H69NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27-31,34-41,46,49-50H,14,16-20H2,1-11H3/b13-12-/t22-,23+,24-,25+,27-,28-,29-,30+,31+,34+,35+,36-,37-,38+,39-,40-,41+,42-/m1/s1
• InChIKey: WCTOMQRJHZLNHJ-NYUUAPSXSA-N
• XLogP: 2.22
• TPSA: 218.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.00
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The IUPAC name of [(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (CID 162860667) is [(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

What is the SMILES notation for [(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The canonical SMILES for [(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)[C@H](O)/C=C\[C@H]2O[C@H]2C[C@H](C)OC(=O)C[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The InChIKey is WCTOMQRJHZLNHJ-NYUUAPSXSA-N. The full InChI is InChI=1S/C42H69NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27-31,34-41,46,49-50H,14,16-20H2,1-11H3/b13-12-/t22-,23+,24-,25+,27-,28-,29-,30+,31+,34+,35+,36-,37-,38+,39-,40-,41+,42-/m1/s1.

What are the key properties of [(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

[(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate has a molecular weight of 844.00 g/mol, XLogP of 2.22, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(1S,3S,7S,8R,9S,10S,12R,13S,14Z,16R)-7-acetyloxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 162860667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).