[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4aS,4bS,8aS,10aS)-8a-[[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate

C43H70O21 — CID 166968275

About [3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4aS,4bS,8aS,10aS)-8a-[[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate

[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4aS,4bS,8aS,10aS)-8a-[[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 166968275) has the molecular formula C43H70O21 and a molecular weight of 923.01 g/mol. Its IUPAC name is [3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4aS,4bS,8aS,10aS)-8a-[[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate.

Molecular Properties

• Compound Name: [3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4aS,4bS,8aS,10aS)-8a-[[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
• PubChem CID: 166968275
• Molecular Formula: C43H70O21
• Molecular Weight: 923.01 g/mol
• Exact Mass: 922.44
• IUPAC Name: [3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4aS,4bS,8aS,10aS)-8a-[[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
• SMILES: C=C1CC[C@@H]2[C@](COC3OC(CO)C(O)CC3O)(CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)CC2O)C1
• InChI: InChI=1S/C43H70O21/c1-19-5-6-29-41(2)8-4-9-42(3,28(41)7-10-43(29,13-19)18-57-36-22(50)11-20(48)24(14-44)58-36)40(56)64-39-35(63-37-23(51)12-21(49)25(15-45)59-37)34(31(53)27(17-47)61-39)62-38-33(55)32(54)30(52)26(16-46)60-38/h20-39,44-55H,1,4-18H2,2-3H3/t20?,21?,22?,23?,24?,25?,26?,27?,28-,29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,41+,42+,43+/m0/s1
• InChIKey: MIBQAAUVPUENTO-MIPHXPNXSA-N
• XLogP: -3.20
• TPSA: 333.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.01
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4aS,4bS,8aS,10aS)-8a-[[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate (CID 166968275) is [3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4aS,4bS,8aS,10aS)-8a-[[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate.

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

The canonical SMILES for [3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4aS,4bS,8aS,10aS)-8a-[[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate is C=C1CC[C@@H]2[C@](COC3OC(CO)C(O)CC3O)(CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)CC2O)C1.

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

The InChIKey is MIBQAAUVPUENTO-MIPHXPNXSA-N. The full InChI is InChI=1S/C43H70O21/c1-19-5-6-29-41(2)8-4-9-42(3,28(41)7-10-43(29,13-19)18-57-36-22(50)11-20(48)24(14-44)58-36)40(56)64-39-35(63-37-23(51)12-21(49)25(15-45)59-37)34(31(53)27(17-47)61-39)62-38-33(55)32(54)30(52)26(16-46)60-38/h20-39,44-55H,1,4-18H2,2-3H3/t20?,21?,22?,23?,24?,25?,26?,27?,28-,29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,41+,42+,43+/m0/s1.

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

[3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4aS,4bS,8aS,10aS)-8a-[[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 923.01 g/mol, XLogP of -3.20, 13 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4aS,4bS,8aS,10aS)-8a-[[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 166968275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).