[(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate

C41H64O15 — CID 163112705

About [(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate

[(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate (PubChem CID 163112705) has the molecular formula C41H64O15 and a molecular weight of 796.95 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate
• PubChem CID: 163112705
• Molecular Formula: C41H64O15
• Molecular Weight: 796.95 g/mol
• Exact Mass: 796.42
• IUPAC Name: [(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate
• SMILES: CCCC(=O)O[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3C[C@@H](O)[C@]4(O)C(=O)O[C@@H](C[C@H](O)[C@@H]5C[C@H](C)[C@H](C/C=C\C=C\[C@H](C)C[C@H](C2)O3)O5)[C@H]4O)O[C@@H](C)[C@H]1OC(=O)CCC
• InChI: InChI=1S/C41H64O15/c1-7-12-33(44)55-35-24(5)50-39(37(49-6)36(35)56-34(45)13-8-2)52-26-18-25-16-22(3)14-10-9-11-15-29-23(4)17-30(53-29)28(42)21-31-38(46)41(48,40(47)54-31)32(43)20-27(19-26)51-25/h9-11,14,22-32,35-39,42-43,46,48H,7-8,12-13,15-21H2,1-6H3/b11-9-,14-10+/t22-,23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,35+,36+,37+,38+,39-,41+/m0/s1
• InChIKey: QNCOWIIMRIDQCY-FGRJOWJHSA-N
• XLogP: 2.96
• TPSA: 205.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.95
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate?

The IUPAC name of [(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate (CID 163112705) is [(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate.

What is the SMILES notation for [(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate?

The canonical SMILES for [(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate is CCCC(=O)O[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3C[C@@H](O)[C@]4(O)C(=O)O[C@@H](C[C@H](O)[C@@H]5C[C@H](C)[C@H](C/C=C\C=C\[C@H](C)C[C@H](C2)O3)O5)[C@H]4O)O[C@@H](C)[C@H]1OC(=O)CCC.

What is the InChIKey of [(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate?

The InChIKey is QNCOWIIMRIDQCY-FGRJOWJHSA-N. The full InChI is InChI=1S/C41H64O15/c1-7-12-33(44)55-35-24(5)50-39(37(49-6)36(35)56-34(45)13-8-2)52-26-18-25-16-22(3)14-10-9-11-15-29-23(4)17-30(53-29)28(42)21-31-38(46)41(48,40(47)54-31)32(43)20-27(19-26)51-25/h9-11,14,22-32,35-39,42-43,46,48H,7-8,12-13,15-21H2,1-6H3/b11-9-,14-10+/t22-,23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,35+,36+,37+,38+,39-,41+/m0/s1.

What are the key properties of [(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate?

[(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate has a molecular weight of 796.95 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3R,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate is sourced from PubChem (CID 163112705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).