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

C46H76O22 — CID 118656862

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

[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] (4R,4aS,6aR,9R,11aR,11bS)-9-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate (PubChem CID 118656862) has the molecular formula C46H76O22 and a molecular weight of 981.09 g/mol. Its IUPAC name is [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] (4R,4aS,6aR,9R,11aR,11bS)-9-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate.

Molecular Properties

• Compound Name: [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] (4R,4aS,6aR,9R,11aR,11bS)-9-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate
• PubChem CID: 118656862
• Molecular Formula: C46H76O22
• Molecular Weight: 981.09 g/mol
• Exact Mass: 980.48
• IUPAC Name: [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] (4R,4aS,6aR,9R,11aR,11bS)-9-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate
• SMILES: C=C1C[C@@]2(C)CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OC3CC(CO)C(O)C(O)C3O)[C@@H]2CC[C@@]1(C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C46H76O22/c1-19-14-43(2)11-7-26-44(3,9-6-10-45(26,4)42(61)65-21-13-20(15-47)27(51)32(56)28(21)52)25(43)8-12-46(19,5)68-41-38(34(58)30(54)23(17-49)64-41)67-40-36(60)37(31(55)24(18-50)63-40)66-39-35(59)33(57)29(53)22(16-48)62-39/h20-41,47-60H,1,6-18H2,2-5H3/t20?,21?,22?,23?,24?,25-,26+,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,43-,44+,45-,46-/m1/s1
• InChIKey: CQKAEXZTPCHGDI-CPIAJBKTSA-N
• XLogP: -3.81
• TPSA: 364.90 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.09
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] (4R,4aS,6aR,9R,11aR,11bS)-9-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate (CID 118656862) is [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] (4R,4aS,6aR,9R,11aR,11bS)-9-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate.

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

The canonical SMILES for [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] (4R,4aS,6aR,9R,11aR,11bS)-9-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate is C=C1C[C@@]2(C)CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OC3CC(CO)C(O)C(O)C3O)[C@@H]2CC[C@@]1(C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.

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

The InChIKey is CQKAEXZTPCHGDI-CPIAJBKTSA-N. The full InChI is InChI=1S/C46H76O22/c1-19-14-43(2)11-7-26-44(3,9-6-10-45(26,4)42(61)65-21-13-20(15-47)27(51)32(56)28(21)52)25(43)8-12-46(19,5)68-41-38(34(58)30(54)23(17-49)64-41)67-40-36(60)37(31(55)24(18-50)63-40)66-39-35(59)33(57)29(53)22(16-48)62-39/h20-41,47-60H,1,6-18H2,2-5H3/t20?,21?,22?,23?,24?,25-,26+,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,43-,44+,45-,46-/m1/s1.

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

[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] (4R,4aS,6aR,9R,11aR,11bS)-9-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate has a molecular weight of 981.09 g/mol, XLogP of -3.81, 12 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] (4R,4aS,6aR,9R,11aR,11bS)-9-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylate is sourced from PubChem (CID 118656862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).