[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate

C38H62O18 — CID 130291756

About [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate

[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate (PubChem CID 130291756) has the molecular formula C38H62O18 and a molecular weight of 806.90 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate
• PubChem CID: 130291756
• Molecular Formula: C38H62O18
• Molecular Weight: 806.90 g/mol
• Exact Mass: 806.39
• IUPAC Name: [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate
• SMILES: C=C1CC2CCC3[C@](C)(C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)CCC[C@@]3(C)[C@@H]2CCC1(C)OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C38H62O18/c1-16-12-17-6-7-22-36(2,18(17)8-11-38(16,4)56-33-30(49)27(46)24(43)20(14-40)52-33)9-5-10-37(22,3)35(50)55-34-31(28(47)25(44)21(15-41)53-34)54-32-29(48)26(45)23(42)19(13-39)51-32/h17-34,39-49H,1,5-15H2,2-4H3/t17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,36+,37-,38?/m1/s1
• InChIKey: KODBHMXWDAJAPP-VONZQSCQSA-N
• XLogP: -2.69
• TPSA: 294.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.90
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate?

The IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate (CID 130291756) is [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate.

What is the SMILES notation for [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate?

The canonical SMILES for [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate is C=C1CC2CCC3[C@](C)(C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)CCC[C@@]3(C)[C@@H]2CCC1(C)OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate?

The InChIKey is KODBHMXWDAJAPP-VONZQSCQSA-N. The full InChI is InChI=1S/C38H62O18/c1-16-12-17-6-7-22-36(2,18(17)8-11-38(16,4)56-33-30(49)27(46)24(43)20(14-40)52-33)9-5-10-37(22,3)35(50)55-34-31(28(47)25(44)21(15-41)53-34)54-32-29(48)26(45)23(42)19(13-39)51-32/h17-34,39-49H,1,5-15H2,2-4H3/t17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,36+,37-,38?/m1/s1.

What are the key properties of [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate?

[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate has a molecular weight of 806.90 g/mol, XLogP of -2.69, 9 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate is sourced from PubChem (CID 130291756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).