CID 140651052

C33H53N3O21- — CID 140651052

IUPAC—

SMILESCOC1C(NC(C)=O)[C@@H](O[C@H]2C(CO)O[C@H](OC3C(O)[C@H](OC)O[C@H]4COC(C)(C(=O)[O-])O[C@H]34)C(NC(C)=O)[C@H]2OC2OC([C@H](O)CO)[C@H](O)[C@@H]2O)O[C@@H](C)[C@@H]1[NH]

InChIInChI=1S/C33H54N3O21/c1-10-16(34)25(47-5)17(35-11(2)39)28(50-10)54-23-14(8-38)51-29(18(36-12(3)40)26(23)55-31-20(43)19(42)22(53-31)13(41)7-37)56-27-21(44)30(48-6)52-15-9-49-33(4,32(45)46)57-24(15)27/h10,13-31,34,37-38,41-44H,7-9H2,1-6H3,(H,35,39)(H,36,40)(H,45,46)/p-1/t10-,13+,14?,15-,16-,17?,18?,19+,20-,21?,22?,23-,24-,25?,26+,27?,28+,29+,30+,31?,33?/m0/s1

InChIKeyCEQBPZGRLWXHKX-WWWBQJOSSA-M

MW827.79 g/mol

LogP-7.31

Rot. Bonds14

About CID 140651052

CID 140651052 (PubChem CID 140651052) has the molecular formula C33H53N3O21- and a molecular weight of 827.79 g/mol.

Molecular Properties

Compound Name	CID 140651052
PubChem CID	140651052
Molecular Formula	C33H53N3O21-
Molecular Weight	827.79 g/mol
Exact Mass	827.32
IUPAC Name	—
SMILES	COC1C(NC(C)=O)[C@@H](O[C@H]2C(CO)O[C@H](OC3C(O)[C@H](OC)O[C@H]4COC(C)(C(=O)[O-])O[C@H]34)C(NC(C)=O)[C@H]2OC2OC([C@H](O)CO)[C@H](O)[C@@H]2O)O[C@@H](C)[C@@H]1[NH]
InChI	InChI=1S/C33H54N3O21/c1-10-16(34)25(47-5)17(35-11(2)39)28(50-10)54-23-14(8-38)51-29(18(36-12(3)40)26(23)55-31-20(43)19(42)22(53-31)13(41)7-37)56-27-21(44)30(48-6)52-15-9-49-33(4,32(45)46)57-24(15)27/h10,13-31,34,37-38,41-44H,7-9H2,1-6H3,(H,35,39)(H,36,40)(H,45,46)/p-1/t10-,13+,14?,15-,16-,17?,18?,19+,20-,21?,22?,23-,24-,25?,26+,27?,28+,29+,30+,31?,33?/m0/s1
InChIKey	CEQBPZGRLWXHKX-WWWBQJOSSA-M
XLogP	-7.31
TPSA	345.04 Å²
H-Bond Donors	8
H-Bond Acceptors	21
Rotatable Bonds	14
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.79
LogP ≤ 5	-7.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 140651052?

The IUPAC name of CID 140651052 (CID 140651052) is not available.

What is the SMILES notation for CID 140651052?

The canonical SMILES for CID 140651052 is COC1C(NC(C)=O)[C@@H](O[C@H]2C(CO)O[C@H](OC3C(O)[C@H](OC)O[C@H]4COC(C)(C(=O)[O-])O[C@H]34)C(NC(C)=O)[C@H]2OC2OC([C@H](O)CO)[C@H](O)[C@@H]2O)O[C@@H](C)[C@@H]1[NH].

What is the InChIKey of CID 140651052?

The InChIKey is CEQBPZGRLWXHKX-WWWBQJOSSA-M. The full InChI is InChI=1S/C33H54N3O21/c1-10-16(34)25(47-5)17(35-11(2)39)28(50-10)54-23-14(8-38)51-29(18(36-12(3)40)26(23)55-31-20(43)19(42)22(53-31)13(41)7-37)56-27-21(44)30(48-6)52-15-9-49-33(4,32(45)46)57-24(15)27/h10,13-31,34,37-38,41-44H,7-9H2,1-6H3,(H,35,39)(H,36,40)(H,45,46)/p-1/t10-,13+,14?,15-,16-,17?,18?,19+,20-,21?,22?,23-,24-,25?,26+,27?,28+,29+,30+,31?,33?/m0/s1.

What are the key properties of CID 140651052?

CID 140651052 has a molecular weight of 827.79 g/mol, XLogP of -7.31, 14 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140651052 is sourced from PubChem (CID 140651052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).