6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one

C40H70O18 — CID 14130894

About 6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one

6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one (PubChem CID 14130894) has the molecular formula C40H70O18 and a molecular weight of 838.98 g/mol. Its IUPAC name is 6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one.

Molecular Properties

• Compound Name: 6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one
• PubChem CID: 14130894
• Molecular Formula: C40H70O18
• Molecular Weight: 838.98 g/mol
• Exact Mass: 838.46
• IUPAC Name: 6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one
• SMILES: CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C40H70O18/c1-6-7-13-16-23-17-14-11-9-8-10-12-15-18-24(41)55-34-30(47)26(43)21(4)52-39(34)56-33-28(45)22(5)53-40(57-35-31(48)27(44)20(3)51-38(35)54-23)36(33)58-37-32(49)29(46)25(42)19(2)50-37/h19-23,25-40,42-49H,6-18H2,1-5H3
• InChIKey: PABJBITVWCLTSO-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 261.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.98
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one?

The IUPAC name of 6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one (CID 14130894) is 6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one.

What is the SMILES notation for 6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one?

The canonical SMILES for 6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one is CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of 6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one?

The InChIKey is PABJBITVWCLTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O18/c1-6-7-13-16-23-17-14-11-9-8-10-12-15-18-24(41)55-34-30(47)26(43)21(4)52-39(34)56-33-28(45)22(5)53-40(57-35-31(48)27(44)20(3)51-38(35)54-23)36(33)58-37-32(49)29(46)25(42)19(2)50-37/h19-23,25-40,42-49H,6-18H2,1-5H3.

What are the key properties of 6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one?

6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one has a molecular weight of 838.98 g/mol, XLogP of 0.41, 6 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one is sourced from PubChem (CID 14130894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).