methyl 3-[(1R)-9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoate

• ChemBase ID: 3639
• Molecular Formular: C36H36FeN4O4
• Molecular Mass: 644.54044
• Monoisotopic Mass: 644.20859315
• SMILES: COC(=O)CCc1c(C)c2=Cc3c(C=C)c(C)c4C=c5n6c(=Cc7c(C)c(CCC(=O)OC)c8C=c1n2[Fe@@]6(n78)n34)c(C)c5C=C
• Canonical SMILES: COC(=O)CCc1c(C)c2n3c1C=c1c(CCC(=O)OC)c(c4=Cc5n6[Fe@]3(n14)n1c(=C2)c(C)c(c1=Cc6c(c5C=C)C)C=C)C
• InChI: InChI=1S/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-4;+4/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-
• InChIKey: BKKVXUGDBLTOLY-YPFLCKFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1R)-9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoate
• IUPAC Traditional name: @dimethyl propionate ester heme
• Synonyms: Dimethyl Propionate Ester Heme

Database IDs

• PubChem SID: 160967077; 46505974
• PubChem CID: 11963944

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.2304
• LogD (pH = 7.4): 8.2304
• Log P: 8.2304
• Molar Refractivity: 179.3076 cm^3
• Polarizability: 73.32733 Å^3
• Polar Surface Area: 72.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.38
• LOG S: -3.44
• Solubility (Water): 2.35e-01 g/l

DETAILS

DrugBank - DB04009

Drug information: experimental