[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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

C45H73NO15 — CID 177496077

About [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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 (PubChem CID 177496077) has the molecular formula C45H73NO15 and a molecular weight of 868.07 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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.

Molecular Properties

• Compound Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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
• PubChem CID: 177496077
• Molecular Formula: C45H73NO15
• Molecular Weight: 868.07 g/mol
• Exact Mass: 867.50
• IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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
• SMILES: CCC1OC(=O)CC(OC(C)=O)[C@H](C)C(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=C\C(C)=C\[C@@H]1CO
• InChI: InChI=1S/C45H73NO15/c1-13-34-32(23-48)19-25(4)14-15-33(50)26(5)20-31(16-17-47)41(27(6)35(57-30(9)49)21-37(52)58-34)61-44-40(53)39(46(11)12)42(28(7)56-44)60-38-22-45(10,54)43(29(8)55-38)59-36(51)18-24(2)3/h14-15,17,19,24,26-29,31-32,34-35,38-44,48,53-54H,13,16,18,20-23H2,1-12H3/b15-14-,25-19+/t26-,27+,28-,29+,31+,32-,34?,35?,38+,39-,40-,41?,42-,43+,44+,45-/m1/s1
• InChIKey: NULCSEGISRITNK-OCXOGPOXSA-N
• XLogP: 3.84
• TPSA: 213.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.07
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
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,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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?

The IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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 (CID 177496077) is [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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.

What is the SMILES notation for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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?

The canonical SMILES for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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 is CCC1OC(=O)CC(OC(C)=O)[C@H](C)C(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=C\C(C)=C\[C@@H]1CO.

What is the InChIKey of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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?

The InChIKey is NULCSEGISRITNK-OCXOGPOXSA-N. The full InChI is InChI=1S/C45H73NO15/c1-13-34-32(23-48)19-25(4)14-15-33(50)26(5)20-31(16-17-47)41(27(6)35(57-30(9)49)21-37(52)58-34)61-44-40(53)39(46(11)12)42(28(7)56-44)60-38-22-45(10,54)43(29(8)55-38)59-36(51)18-24(2)3/h14-15,17,19,24,26-29,31-32,34-35,38-44,48,53-54H,13,16,18,20-23H2,1-12H3/b15-14-,25-19+/t26-,27+,28-,29+,31+,32-,34?,35?,38+,39-,40-,41?,42-,43+,44+,45-/m1/s1.

What are the key properties of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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?

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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 has a molecular weight of 868.07 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 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,6R)-6-[[(5S,7R,9R,11Z,13E,15R)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-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 is sourced from PubChem (CID 177496077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).