[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

C36H58O18 — CID 155224005

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate (PubChem CID 155224005) has the molecular formula C36H58O18 and a molecular weight of 778.84 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
• PubChem CID: 155224005
• Molecular Formula: C36H58O18
• Molecular Weight: 778.84 g/mol
• Exact Mass: 778.36
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
• SMILES: C=C1CC2CCC3[C@](C)(C(=O)OC4OC(CO)C(O)C(O)C4O)CCC[C@@]3(C)[C@@H]2CC1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C36H58O18/c1-14-9-15-5-6-21-35(2,7-4-8-36(21,3)34(48)54-32-29(47)26(44)23(41)19(12-38)51-32)16(15)10-17(14)49-33-30(27(45)24(42)20(13-39)52-33)53-31-28(46)25(43)22(40)18(11-37)50-31/h15-33,37-47H,1,4-13H2,2-3H3/t15?,16-,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,35+,36-/m1/s1
• InChIKey: YTSJNZYFWDKHET-NGBWTAINSA-N
• XLogP: -3.47
• TPSA: 294.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.84
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?

The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate (CID 155224005) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?

The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate is C=C1CC2CCC3[C@](C)(C(=O)OC4OC(CO)C(O)C(O)C4O)CCC[C@@]3(C)[C@@H]2CC1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?

The InChIKey is YTSJNZYFWDKHET-NGBWTAINSA-N. The full InChI is InChI=1S/C36H58O18/c1-14-9-15-5-6-21-35(2,7-4-8-36(21,3)34(48)54-32-29(47)26(44)23(41)19(12-38)51-32)16(15)10-17(14)49-33-30(27(45)24(42)20(13-39)52-33)53-31-28(46)25(43)22(40)18(11-37)50-31/h15-33,37-47H,1,4-13H2,2-3H3/t15?,16-,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,35+,36-/m1/s1.

What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 778.84 g/mol, XLogP of -3.47, 9 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 155224005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).