(1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-D
Thuốc Gốc
Small Molecule
CTHH: C23H24O8
PTK: 428.4319
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
428.4319
Monoisotopic mass
428.147117744
InChI
InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
InChI Key
InChIKey=QDLHCMPXEPAAMD-QAIWCSMKSA-N
IUPAC Name
(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl acetate
Traditional IUPAC Name
wortmannin
SMILES
[H][C@@]12CCC(=O)[C@@]1(C)C[C@@]([H])(OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@]([H])(COC)[C@]13C
Độ hòa tan
1.21e-01 g/l
logP
1.44
logS
-3.5
pKa (strongest acidic)
19.67
pKa (Strongest Basic)
-4.1
PSA
109.11 Å2
Refractivity
106.86 m3·mol-1
Polarizability
42.99 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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