CID 175827657

C76H52NaO46 — CID 175827657

About CID 175827657

CID 175827657 (PubChem CID 175827657) has the molecular formula C76H52NaO46 and a molecular weight of 1724.20 g/mol.

Molecular Properties

• Compound Name: CID 175827657
• PubChem CID: 175827657
• Molecular Formula: C76H52NaO46
• Molecular Weight: 1724.20 g/mol
• Exact Mass: 1723.16
• IUPAC Name: —
• SMILES: O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.[Na]
• InChI: InChI=1S/C76H52O46.Na/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;/h1-20,52,63-65,76-101H,21H2;/t52-,63-,64+,65-,76-;/m1./s1
• InChIKey: VQJBTIQTVOZLSR-VHTHROQRSA-N
• XLogP: 4.46
• TPSA: 777.98 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 46
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.20
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 175827657?

The IUPAC name of CID 175827657 (CID 175827657) is not available.

What is the SMILES notation for CID 175827657?

The canonical SMILES for CID 175827657 is O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.[Na].

What is the InChIKey of CID 175827657?

The InChIKey is VQJBTIQTVOZLSR-VHTHROQRSA-N. The full InChI is InChI=1S/C76H52O46.Na/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;/h1-20,52,63-65,76-101H,21H2;/t52-,63-,64+,65-,76-;/m1./s1.

What are the key properties of CID 175827657?

CID 175827657 has a molecular weight of 1724.20 g/mol, XLogP of 4.46, 21 rotatable bonds, 25 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for CID 175827657 is sourced from PubChem (CID 175827657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).