[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

C40H67NO15 — CID 10306130

About [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (PubChem CID 10306130) has the molecular formula C40H67NO15 and a molecular weight of 801.97 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-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,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• PubChem CID: 10306130
• Molecular Formula: C40H67NO15
• Molecular Weight: 801.97 g/mol
• Exact Mass: 801.45
• IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• SMILES: CO[C@@H]1C(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)CCC[C@@H](C)OC(=O)C[C@H]1OC(C)=O
• InChI: InChI=1S/C40H67NO15/c1-21(2)17-30(45)54-38-25(6)51-32(20-40(38,8)48)55-35-24(5)52-39(34(47)33(35)41(9)10)56-36-27(15-16-42)18-22(3)28(44)14-12-13-23(4)50-31(46)19-29(37(36)49-11)53-26(7)43/h16,21-25,27,29,32-39,47-48H,12-15,17-20H2,1-11H3/t22-,23-,24-,25+,27+,29-,32+,33-,34-,35-,36?,37+,38+,39+,40-/m1/s1
• InChIKey: MWFQUHLUJOZJJK-CEWXZZGLSA-N
• XLogP: 2.89
• TPSA: 202.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.97
LogP ≤ 5	2.89
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,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-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,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (CID 10306130) is [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-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,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-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,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is CO[C@@H]1C(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)CCC[C@@H](C)OC(=O)C[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The InChIKey is MWFQUHLUJOZJJK-CEWXZZGLSA-N. The full InChI is InChI=1S/C40H67NO15/c1-21(2)17-30(45)54-38-25(6)51-32(20-40(38,8)48)55-35-24(5)52-39(34(47)33(35)41(9)10)56-36-27(15-16-42)18-22(3)28(44)14-12-13-23(4)50-31(46)19-29(37(36)49-11)53-26(7)43/h16,21-25,27,29,32-39,47-48H,12-15,17-20H2,1-11H3/t22-,23-,24-,25+,27+,29-,32+,33-,34-,35-,36?,37+,38+,39+,40-/m1/s1.

What are the key properties of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-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 801.97 g/mol, XLogP of 2.89, 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,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-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 10306130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).