C38H52O25 — CID 171369908

About

(PubChem CID 171369908) has the molecular formula C38H52O25 and a molecular weight of 908.81 g/mol.

Molecular Properties

• PubChem CID: 171369908
• Molecular Formula: C38H52O25
• Molecular Weight: 908.81 g/mol
• Exact Mass: 908.28
• IUPAC Name: —
• SMILES: CC(=O)OCC1O[C@@H]2OC(C)(OCC3O[C@H]4OC(C)OC4C(OC4(C)OC5C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]5O4)[C@H]3OC(C)=O)OC2C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C38H52O25/c1-14(39)46-11-22-25(49-16(3)41)28(52-19(6)44)32-35(57-22)62-37(9,60-32)48-13-24-27(51-18(5)43)30(31-34(56-24)55-21(8)54-31)59-38(10)61-33-29(53-20(7)45)26(50-17(4)42)23(12-47-15(2)40)58-36(33)63-38/h21-36H,11-13H2,1-10H3/t21?,22?,23?,24?,25-,26+,27+,28?,29?,30?,31?,32?,33?,34-,35-,36+,37?,38?/m1/s1
• InChIKey: AOXHPNMURYCURT-ZDGINIHISA-N
• XLogP: -0.71
• TPSA: 285.63 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.81
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ?

The IUPAC name of (CID 171369908) is not available.

What is the SMILES notation for ?

The canonical SMILES for is CC(=O)OCC1O[C@@H]2OC(C)(OCC3O[C@H]4OC(C)OC4C(OC4(C)OC5C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]5O4)[C@H]3OC(C)=O)OC2C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of ?

The InChIKey is AOXHPNMURYCURT-ZDGINIHISA-N. The full InChI is InChI=1S/C38H52O25/c1-14(39)46-11-22-25(49-16(3)41)28(52-19(6)44)32-35(57-22)62-37(9,60-32)48-13-24-27(51-18(5)43)30(31-34(56-24)55-21(8)54-31)59-38(10)61-33-29(53-20(7)45)26(50-17(4)42)23(12-47-15(2)40)58-36(33)63-38/h21-36H,11-13H2,1-10H3/t21?,22?,23?,24?,25-,26+,27+,28?,29?,30?,31?,32?,33?,34-,35-,36+,37?,38?/m1/s1.

What are the key properties of ?

has a molecular weight of 908.81 g/mol, XLogP of -0.71, 14 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for is sourced from PubChem (CID 171369908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).