[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate

C43H70O23 — CID 126575205

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate (PubChem CID 126575205) has the molecular formula C43H70O23 and a molecular weight of 955.01 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate
• PubChem CID: 126575205
• Molecular Formula: C43H70O23
• Molecular Weight: 955.01 g/mol
• Exact Mass: 954.43
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate
• SMILES: C=C1CC2CCC3[C@](C)(C(=O)OC4OC(CO)C(O)C(O)C4O)CCC[C@@]3(C)[C@@H]2CCC1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C43H70O23/c1-16-11-17-5-8-24-42(2,9-4-10-43(24,3)41(58)66-39-34(57)31(54)27(50)22(14-46)62-39)18(17)6-7-19(16)59-40-36(65-38-33(56)30(53)26(49)21(13-45)61-38)35(28(51)23(15-47)63-40)64-37-32(55)29(52)25(48)20(12-44)60-37/h17-40,44-57H,1,4-15H2,2-3H3/t17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,42+,43-/m1/s1
• InChIKey: BEBVJWQBGPCSMH-NDIBELDZSA-N
• XLogP: -5.26
• TPSA: 374.13 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.01
LogP ≤ 5	-5.26
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate?

The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate (CID 126575205) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate?

The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate is C=C1CC2CCC3[C@](C)(C(=O)OC4OC(CO)C(O)C(O)C4O)CCC[C@@]3(C)[C@@H]2CCC1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate?

The InChIKey is BEBVJWQBGPCSMH-NDIBELDZSA-N. The full InChI is InChI=1S/C43H70O23/c1-16-11-17-5-8-24-42(2,9-4-10-43(24,3)41(58)66-39-34(57)31(54)27(50)22(14-46)62-39)18(17)6-7-19(16)59-40-36(65-38-33(56)30(53)26(49)21(13-45)61-38)35(28(51)23(15-47)63-40)64-37-32(55)29(52)25(48)20(12-44)60-37/h17-40,44-57H,1,4-15H2,2-3H3/t17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,42+,43-/m1/s1.

What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate?

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate has a molecular weight of 955.01 g/mol, XLogP of -5.26, 12 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate is sourced from PubChem (CID 126575205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).