Tìm theo
(3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-Ethyl-4-Hydrox
Thuốc Gốc
Small Molecule
CTHH: C60H91N5O13
PTK: 1090.3902
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C60H91N5O13
Phân tử khối
1090.3902
Monoisotopic mass
1089.661338023
InChI
InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13-,25-16-,36-21+/t35-,37-,39-,40-,41-,43+,45+,46-,47+,48+,49-,50-,51-,52+,53+,54+,60+/m0/s1
InChI Key
InChIKey=ONJZYZYZIKTIEG-PMMGGZNHSA-N
IUPAC Name
(3R,6R,9R,10R,11S,12R,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
Traditional IUPAC Name
(3R,6R,9R,10R,11S,12R,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
SMILES
CC[C@@H]1C[C@H](C)[C@]2(O[C@@H](C[C@H](O)[C@@H](C)CC\C=C\C=C(/C)[C@@H]3C\C=C/C=C\[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC4=CC=CC(O)=C4)C(=O)N4CCC[C@H](N4)C(=O)O3)[C@H](C)[C@@H](O)[C@@H]2C)NC1=O
Độ hòa tan
1.14e-02 g/l
logP
5.75
logS
-5
pKa (strongest acidic)
9.45
pKa (Strongest Basic)
0.82
PSA
273.39 Å2
Refractivity
310.58 m3·mol-1
Polarizability
120.51 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
13
H Bond Donor Count
9
Physiological Charge
0
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03393
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936659
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505741
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