Reidispongiolide C
Thuốc Gốc
Small Molecule
CTHH: C51H84O12
PTK: 889.2055
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C51H84O12
Phân tử khối
889.2055
Monoisotopic mass
888.596278152
InChI
InChI=1S/C51H84O12/c1-16-44(58-12)36(6)43(52)25-22-34(4)50(61-15)38(8)51-35(5)21-24-40(55-9)30-45(59-13)33(3)20-23-41(56-10)31-46(60-14)37(7)47-28-39(29-49(54)62-47)27-42(57-11)26-32(2)18-17-19-48(53)63-51/h17-21,23-24,29,33-38,40-42,44-47,50-51H,16,22,25-28,30-31H2,1-15H3/b19-17-,23-20+,24-21+,32-18+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46-,47+,50-,51-/m0/s1
InChI Key
InChIKey=GATPHXXEPJBDKA-DCQWOVGRSA-N
IUPAC Name
(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione
Traditional IUPAC Name
(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione
SMILES
CC[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C/C=C(C)/C[C@H](CC2=CC(=O)O[C@H](C2)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@H](C[C@@H](OC)\C=C\[C@@H]1C)OC)OC)OC
Độ hòa tan
2.17e-04 g/l
logP
8.64
logS
-6.6
pKa (strongest acidic)
16.57
pKa (Strongest Basic)
-3.4
PSA
134.28 Å2
Refractivity
253 m3·mol-1
Polarizability
101.49 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
10
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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