[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C26H40O9 — CID 163036937

About [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 163036937) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• PubChem CID: 163036937
• Molecular Formula: C26H40O9
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.27
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES: C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]4CC[C@]3(C2)[C@@H]1O
• InChI: InChI=1S/C26H40O9/c1-12-13-9-14(28)20-24(2)6-4-7-25(3,16(24)5-8-26(20,10-13)21(12)32)23(33)35-22-19(31)18(30)17(29)15(11-27)34-22/h13-22,27-32H,1,4-11H2,2-3H3/t13-,14+,15+,16+,17+,18-,19+,20+,21-,22-,24-,25-,26-/m1/s1
• InChIKey: OHCCJDCXGVSWSO-PBKXGCNLSA-N
• XLogP: 0.24
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 163036937) is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]4CC[C@]3(C2)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The InChIKey is OHCCJDCXGVSWSO-PBKXGCNLSA-N. The full InChI is InChI=1S/C26H40O9/c1-12-13-9-14(28)20-24(2)6-4-7-25(3,16(24)5-8-26(20,10-13)21(12)32)23(33)35-22-19(31)18(30)17(29)15(11-27)34-22/h13-22,27-32H,1,4-11H2,2-3H3/t13-,14+,15+,16+,17+,18-,19+,20+,21-,22-,24-,25-,26-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 0.24, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 163036937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).