CID 6335904

C43H64Na3O15 — CID 6335904

About CID 6335904

CID 6335904 (PubChem CID 6335904) has the molecular formula C43H64Na3O15 and a molecular weight of 889.94 g/mol.

Molecular Properties

• Compound Name: CID 6335904
• PubChem CID: 6335904
• Molecular Formula: C43H64Na3O15
• Molecular Weight: 889.94 g/mol
• Exact Mass: 889.39
• IUPAC Name: —
• SMILES: CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.[Na].[Na].[Na]
• InChI: InChI=1S/C43H64O15.3Na/c1-38(2)24-8-11-43(7)33(22(44)17-20-21-18-40(4,37(54)55)13-12-39(21,3)14-15-42(20,43)6)41(24,5)10-9-25(38)57-36-32(30(49)29(48)31(58-36)35(52)53)56-23-16-19(34(50)51)26(45)28(47)27(23)46;;;/h17,19,21,23-33,36,45-49H,8-16,18H2,1-7H3,(H,50,51)(H,52,53)(H,54,55);;;/t19-,21-,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+,33+,36-,39+,40-,41-,42+,43+;;;/m0.../s1
• InChIKey: UGVCMKOAZJUGQI-LUJVSLBXSA-N
• XLogP: 1.77
• TPSA: 257.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.94
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 6335904?

The IUPAC name of CID 6335904 (CID 6335904) is not available.

What is the SMILES notation for CID 6335904?

The canonical SMILES for CID 6335904 is CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.[Na].[Na].[Na].

What is the InChIKey of CID 6335904?

The InChIKey is UGVCMKOAZJUGQI-LUJVSLBXSA-N. The full InChI is InChI=1S/C43H64O15.3Na/c1-38(2)24-8-11-43(7)33(22(44)17-20-21-18-40(4,37(54)55)13-12-39(21,3)14-15-42(20,43)6)41(24,5)10-9-25(38)57-36-32(30(49)29(48)31(58-36)35(52)53)56-23-16-19(34(50)51)26(45)28(47)27(23)46;;;/h17,19,21,23-33,36,45-49H,8-16,18H2,1-7H3,(H,50,51)(H,52,53)(H,54,55);;;/t19-,21-,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+,33+,36-,39+,40-,41-,42+,43+;;;/m0.../s1.

What are the key properties of CID 6335904?

CID 6335904 has a molecular weight of 889.94 g/mol, XLogP of 1.77, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 6335904 is sourced from PubChem (CID 6335904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).