[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride

C42H68ClNO15 — CID 71358676

About [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride

[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride (PubChem CID 71358676) has the molecular formula C42H68ClNO15 and a molecular weight of 862.45 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride.

Molecular Properties

• Compound Name: [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride
• PubChem CID: 71358676
• Molecular Formula: C42H68ClNO15
• Molecular Weight: 862.45 g/mol
• Exact Mass: 861.43
• IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride
• 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(=O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O.Cl
• InChI: InChI=1S/C42H67NO15.ClH/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45;/h12-14,16,18,23-27,29,31,34-41,49-50H,15,17,19-22H2,1-11H3;1H/t24-,25-,26-,27+,29+,31-,34+,35+,36-,37-,38+,39+,40+,41+,42-;/m1./s1
• InChIKey: IJCYICVVWRRLKC-HFGBKQLJSA-N
• XLogP: 3.64
• TPSA: 202.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.45
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride?

The IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride (CID 71358676) is [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride.

What is the SMILES notation for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride?

The canonical SMILES for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride 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(=O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O.Cl.

What is the InChIKey of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride?

The InChIKey is IJCYICVVWRRLKC-HFGBKQLJSA-N. The full InChI is InChI=1S/C42H67NO15.ClH/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45;/h12-14,16,18,23-27,29,31,34-41,49-50H,15,17,19-22H2,1-11H3;1H/t24-,25-,26-,27+,29+,31-,34+,35+,36-,37-,38+,39+,40+,41+,42-;/m1./s1.

What are the key properties of [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride?

[(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride has a molecular weight of 862.45 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6S)-6-[(2R,3S,4S,5R,6S)-6-[[(4R,5S,6S,7R,9R,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;hydrochloride is sourced from PubChem (CID 71358676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).