3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid

C41H64O22 — CID 163038298

About 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 163038298) has the molecular formula C41H64O22 and a molecular weight of 908.94 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• PubChem CID: 163038298
• Molecular Formula: C41H64O22
• Molecular Weight: 908.94 g/mol
• Exact Mass: 908.39
• IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• SMILES: COC1CC(C2OC3CC(O)CC(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C3CC2O[C@@H]2O[C@H](COC(=O)C=CC3CCC(O)CC3)[C@@H](O)C(O)[C@H]2O)CC(OC)C1O
• InChI: InChI=1S/C41H64O22/c1-55-24-9-18(10-25(56-2)32(24)48)39-26(61-41-38(54)36(52)33(49)27(63-41)15-57-30(46)8-5-17-3-6-19(42)7-4-17)13-21-22(59-39)11-20(43)12-23(21)60-40-37(53)35(51)34(50)28(62-40)16-58-31(47)14-29(44)45/h5,8,17-28,32-43,48-54H,3-4,6-7,9-16H2,1-2H3,(H,44,45)/t17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27-,28-,32?,33-,34-,35+,36?,37-,38-,39?,40-,41-/m1/s1
• InChIKey: XOQBHGZXSSHSQW-ATHUFSCDSA-N
• XLogP: -3.23
• TPSA: 336.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.94
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid (CID 163038298) is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid is COC1CC(C2OC3CC(O)CC(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C3CC2O[C@@H]2O[C@H](COC(=O)C=CC3CCC(O)CC3)[C@@H](O)C(O)[C@H]2O)CC(OC)C1O.

What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The InChIKey is XOQBHGZXSSHSQW-ATHUFSCDSA-N. The full InChI is InChI=1S/C41H64O22/c1-55-24-9-18(10-25(56-2)32(24)48)39-26(61-41-38(54)36(52)33(49)27(63-41)15-57-30(46)8-5-17-3-6-19(42)7-4-17)13-21-22(59-39)11-20(43)12-23(21)60-40-37(53)35(51)34(50)28(62-40)16-58-31(47)14-29(44)45/h5,8,17-28,32-43,48-54H,3-4,6-7,9-16H2,1-2H3,(H,44,45)/t17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27-,28-,32?,33-,34-,35+,36?,37-,38-,39?,40-,41-/m1/s1.

What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 908.94 g/mol, XLogP of -3.23, 15 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 163038298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).