Factor IIIm
Thuốc Gốc
Small Molecule
CTHH: C61H85CoN13O15P
PTK: 1330.3127
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C61H85CoN13O15P
Phân tử khối
1330.3127
Monoisotopic mass
1329.535770821
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
InChI Key
InChIKey=VWSQGEASMOQZCI-XJNQKQKZSA-M
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)
Traditional IUPAC Name
factor iiim
SMILES
COC1=CC=C2N(C=NC2=C1)[C@@H]1O[C@@H](CO)[C@H](O[P@@]([O-])(=O)O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)C3=[N+]4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co@@]457)[C@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O)[C@H]1O
Độ hòa tan
1.72e-03 g/l
logP
-15
logS
-5.9
pKa (strongest acidic)
1.85
pKa (Strongest Basic)
5.82
PSA
435.01 Å2
Refractivity
335.56 m3·mol-1
Polarizability
137.91 Å3
Rotatable Bond Count
27
H Bond Acceptor Count
14
H Bond Donor Count
9
Physiological Charge
3
Number of Rings
11
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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