CAS 34787-28-5|(3E)-4-({3-[5,17-bis({3-[(2E)-4-carboxy-N-hydroxy-3-methylbut-2-enamido]propyl})-8,11-bis(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}(hydro...

General Information

Structure

Molecular Formula

C₄₁H₆₁N₉O₂₀

Molecular Mass

999.97134

Exact Mass

999.4032854

Charge

InChI

InChI=1S/C41H61N9O20/c1-22(16-34(57)58)13-31(54)48(68)10-4-7-25-38(64)44-26(8-5-11-49(69)32(55)14-23(2)17-35(59)60)39(65)45-27(9-6-12-50(70)33(56)15-24(3)18-36(61)62)40(66)47-29(21-52)41(67)46-28(20-51)37(63)42-19-30(53)43-25/h13-15,25-29,51-52,68-70H,4-12,16-21H2,1-3H3,(H,42,63)(H,43,53)(H,44,64)(H,45,65)(H,46,67)(H,47,66)(H,57,58)(H,59,60)(H,61,62)/b22-13+,23-14+,24-15+

InChIKey

DKSPATNIHZSGOP-ALOUCKEBSA-N

Canonic Smiles

OCC1NC(=O)C(CCCN(C(=O)/C=C(/CC(=O)O)\C)O)NC(=O)C(CCCN(C(=O)/C=C(/CC(=O)O)\C)O)NC(=O)C(NC(=O)CNC(=O)C(NC1=O)CO)CCCN(C(=O)/C=C(/CC(=O)O)\C)O

Isomeric Smiles

C/C(=C\C(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CO)CO)CCCN(C(=O)/C=C(\C)/CC(=O)O)O)CCCN(C(=O)/C=C(\C)/CC(=O)O)O)O)/CC(=O)O

Calculated Properties

JChem

Acid pKa

3.7851021

H Acceptors

H Donor

LogD (pH = 5.5)

-10.412824

LogD (pH = 7.4)

-15.653094

Log P

-6.632263

Molar Refractivity

236.7455

Polarizability

91.141525

Polar Surface Area

448.58

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(3E)-4-({3-[5,17-bis({3-[(2E)-4-carboxy-N-hydroxy-3-methylbut-2-enamido]propyl})-8,11-bis(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}(hydroxy)carbamoyl)-3-methylbut-3-enoic acid

Synonyms

DeferriferrichromeFerrichrome Iron-free from Ustilago sphaerogena

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

34787-28-5

PubChem SID

24894955162228539

PubChem CID

57896170

Registration numbers