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

C40H64O17 — CID 174004962

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

[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13R)-13-[[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]methyl]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 174004962) has the molecular formula C40H64O17 and a molecular weight of 816.94 g/mol. Its IUPAC name is [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13R)-13-[[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]methyl]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

• Compound Name: [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13R)-13-[[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]methyl]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• PubChem CID: 174004962
• Molecular Formula: C40H64O17
• Molecular Weight: 816.94 g/mol
• Exact Mass: 816.41
• IUPAC Name: [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13R)-13-[[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]methyl]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4OC(CO)[C@@H](O)C(O)C4O)[C@@H]2CC[C@]1(CC1O[C@H](CO)C(O)C(O)[C@H]1O[C@@H]1OCC(CO)[C@@H](O)C(O)C1O)C3
• InChI: InChI=1S/C40H64O17/c1-18-11-40-10-5-23-37(2,7-4-8-38(23,3)36(52)57-35-32(51)29(48)26(45)22(15-43)55-35)24(40)6-9-39(18,17-40)12-20-33(30(49)27(46)21(14-42)54-20)56-34-31(50)28(47)25(44)19(13-41)16-53-34/h19-35,41-51H,1,4-17H2,2-3H3/t19?,20?,21-,22?,23+,24+,25-,26-,27?,28?,29?,30?,31?,32?,33+,34+,35+,37-,38-,39+,40-/m1/s1
• InChIKey: PINVLVWUSMTBAY-VYLXTKCQSA-N
• XLogP: -2.03
• TPSA: 285.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.94
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13R)-13-[[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]methyl]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 174004962) is [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13R)-13-[[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]methyl]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

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

The canonical SMILES for [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13R)-13-[[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]methyl]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4OC(CO)[C@@H](O)C(O)C4O)[C@@H]2CC[C@]1(CC1O[C@H](CO)C(O)C(O)[C@H]1O[C@@H]1OCC(CO)[C@@H](O)C(O)C1O)C3.

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

The InChIKey is PINVLVWUSMTBAY-VYLXTKCQSA-N. The full InChI is InChI=1S/C40H64O17/c1-18-11-40-10-5-23-37(2,7-4-8-38(23,3)36(52)57-35-32(51)29(48)26(45)22(15-43)55-35)24(40)6-9-39(18,17-40)12-20-33(30(49)27(46)21(14-42)54-20)56-34-31(50)28(47)25(44)19(13-41)16-53-34/h19-35,41-51H,1,4-17H2,2-3H3/t19?,20?,21-,22?,23+,24+,25-,26-,27?,28?,29?,30?,31?,32?,33+,34+,35+,37-,38-,39+,40-/m1/s1.

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

[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13R)-13-[[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]methyl]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 816.94 g/mol, XLogP of -2.03, 9 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13R)-13-[[(3R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]methyl]-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 174004962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).