CID 174153183

C26H40BN10O16 — CID 174153183

IUPAC—
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)O[B]OC(=O)NC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C26H40BN10O16/c1-7(38)34-15-9(36-23(28)29)3-13(21(44)45)50-19(15)17(42)11(40)5-32-25(48)52-27-53-26(49)33-6-12(41)18(43)20-16(35-8(2)39)10(37-24(30)31)4-14(51-20)22(46)47/h3-4,9-12,15-20,40-43H,5-6H2,1-2H3,(H,32,48)(H,33,49)(H,34,38)(H,35,39)(H,44,45)(H,46,47)(H4,28,29,36)(H4,30,31,37)/t9-,10-,11+,12+,15+,16+,17+,18+,19+,20+/m0/s1
InChIKeyCPDPHJIWXKIFEL-YZLMOWEZSA-N
MW759.47 g/mol
LogP-7.56
Rot. Bonds16

About CID 174153183

CID 174153183 (PubChem CID 174153183) has the molecular formula C26H40BN10O16 and a molecular weight of 759.47 g/mol.

Molecular Properties

Compound NameCID 174153183
PubChem CID174153183
Molecular FormulaC26H40BN10O16
Molecular Weight759.47 g/mol
Exact Mass759.27
IUPAC Name—
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)O[B]OC(=O)NC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)OC(C(=O)O)=C[C@@H]1N=C(N)N
InChIInChI=1S/C26H40BN10O16/c1-7(38)34-15-9(36-23(28)29)3-13(21(44)45)50-19(15)17(42)11(40)5-32-25(48)52-27-53-26(49)33-6-12(41)18(43)20-16(35-8(2)39)10(37-24(30)31)4-14(51-20)22(46)47/h3-4,9-12,15-20,40-43H,5-6H2,1-2H3,(H,32,48)(H,33,49)(H,34,38)(H,35,39)(H,44,45)(H,46,47)(H4,28,29,36)(H4,30,31,37)/t9-,10-,11+,12+,15+,16+,17+,18+,19+,20+/m0/s1
InChIKeyCPDPHJIWXKIFEL-YZLMOWEZSA-N
XLogP-7.56
TPSA437.64 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.47
LogP ≤ 5-7.56
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174153183?
The IUPAC name of CID 174153183 (CID 174153183) is not available.
What is the SMILES notation for CID 174153183?
The canonical SMILES for CID 174153183 is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)O[B]OC(=O)NC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)OC(C(=O)O)=C[C@@H]1N=C(N)N.
What is the InChIKey of CID 174153183?
The InChIKey is CPDPHJIWXKIFEL-YZLMOWEZSA-N. The full InChI is InChI=1S/C26H40BN10O16/c1-7(38)34-15-9(36-23(28)29)3-13(21(44)45)50-19(15)17(42)11(40)5-32-25(48)52-27-53-26(49)33-6-12(41)18(43)20-16(35-8(2)39)10(37-24(30)31)4-14(51-20)22(46)47/h3-4,9-12,15-20,40-43H,5-6H2,1-2H3,(H,32,48)(H,33,49)(H,34,38)(H,35,39)(H,44,45)(H,46,47)(H4,28,29,36)(H4,30,31,37)/t9-,10-,11+,12+,15+,16+,17+,18+,19+,20+/m0/s1.
What are the key properties of CID 174153183?
CID 174153183 has a molecular weight of 759.47 g/mol, XLogP of -7.56, 16 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174153183 is sourced from PubChem (CID 174153183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).