(1S,3R,4R,5S,9R,10S,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-{[(S)-((2S,3R,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methoxy-1H-1,3-benzodiazol-1-yl)oxolan-3-yl phosphonato)]oxy}propyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-2$l^{5},22$l^{5},23$l^{5},24$l^{5}-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium)

• ChemBase ID: 2393
• Molecular Formular: C61H85CoN13O15P+++
• Molecular Mass: 1330.312661
• Monoisotopic Mass: 1329.53576572
• SMILES: COc1ccc2n(cnc2c1)[C@@H]1O[C@@H](CO)[C@H](OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3=[N+]4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@](C)(CC(=O)N)[C@@H]8CCC(=O)N)[Co@@]457)[C@](C)(CC(=O)N)[C@@H]6CCC(=O)N)C(C)(C)[C@@H]2CCC(=O)N)[C@H]1O
• Canonical SMILES: COc1ccc2c(c1)ncn2[C@@H]1O[C@H]([C@@H]([C@H]1O)OP(=O)(O[C@@H](CNC(=O)CC[C@@]1(C)C2=C(C)C3=[N+]4[Co@@]56[N+]2=C([C@@H]1CC(=O)N)[C@@]1([N+]6=C([C@H]([C@@]1(C)CC(=O)N)CCC(=O)N)C(=C1[N+]5=C(C=C4C([C@@H]3CCC(=O)N)(C)C)[C@H]([C@@]1(C)CC(=O)N)CCC(=O)N)C)C)C)[O-])CO
• InChI: InChI=1S/C61H86N13O15P.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;/h11,15,21,23,28-29,33-36,40,51-52,56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H,68,82)(H,84,85);/q;+4/p-1/b41-23-,53-30-,54-31-;/t29-,33-,34-,35-,36+,40+,51-,52+,56-,58-,59-,60-,61+;/m1./s1
• InChIKey: VWSQGEASMOQZCI-XJNQKQKZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,4R,5S,9R,10S,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-{[(S)-((2S,3R,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methoxy-1H-1,3-benzodiazol-1-yl)oxolan-3-yl phosphonato)]oxy}propyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-2$l^{5},22$l^{5},23$l^{5},24$l^{5}-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium)
• IUPAC Traditional name: factor iiim
• Synonyms: Factor IIIm

Database IDs

• PubChem SID: 46505141; 160965844
• PubChem CID: 46936449

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8478758
• H Acceptors: 14
• H Donor: 9
• LogD (pH = 5.5): -13.34899
• LogD (pH = 7.4): -12.870953
• Log P: -14.687017
• Molar Refractivity: 335.5589 cm^3
• Polarizability: 131.0788 Å^3
• Polar Surface Area: 435.01 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 0.38
• LOG S: -5.94
• Solubility (Water): 1.72e-03 g/l

DETAILS

DrugBank - DB02667

Drug information: experimental