Delta-2-Albomycin A1
Thuốc Gốc
Small Molecule
CTHH: C37H57FeN12O18S
PTK: 1045.828
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C37H57FeN12O18S
Phân tử khối
1045.828
Monoisotopic mass
1045.298390903
InChI
InChI=1S/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/b43-24+;/t20-,21-,22+,23+,25+,26-,27+,28+,29-,34+;/m0./s1
InChI Key
InChIKey=RQZRKFJHRUDTLB-VPDFUAHVSA-N
IUPAC Name
(2R,3S)-2-[(2R)-2-{[(8R,11S,14S)-14-amino-3,19,22-trimethyl-10,13-dioxo-2$l^{3},20$l^{3},21$l^{3},27,28,29-hexaoxa-4,9,12,18,23-pentaaza-1-ferrapentacyclo[9.9.6.1^{1,4}.1^{1,18}.1^{1,23}]nonacosa-2,19,21-trien-8-yl]formamido}-3-hydroxypropanamido]-3-[(2S,3R,4R,5R)-5-[(4E)-4-(carbamoylimino)-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid
Traditional IUPAC Name
delta-2-albomycin A1
SMILES
CN1C(=O)N(C=C\C1=N/C(N)=O)[C@@H]1S[C@@H]([C@@H](O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN3O[Fe]456(ON(CCC[C@H](N)C(=O)N[C@@H](CCCN(O4)C(C)=[O]5)C(=O)N2)C(C)=[O]6)[O]=C3C)C(O)=O)[C@H](O)[C@H]1O
Độ hòa tan
5.30e+00 g/l
logP
-1.7
logS
-2.3
PSA
479.47 Å2
Refractivity
261.23 m3·mol-1
Polarizability
96.99 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
0
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
7
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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