薯蓣皂苷元 | 512-06-1
薯蓣皂苷元
Neodiosgenin
512-06-1
C27H42O3
414.6206
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:薯蓣皂苷元结构式
名称和标识符
MDL |
MFCD20377911 |
InChIKey |
WQLVFSAGQJTQCK-BGBZLLQWSA-N |
Inchi |
1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16?,17?,19?,20?,21?,22?,23?,24?,25-,26-,27+/m0/s1 |
SMILES |
O1[C@]2(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])O2)C([H])(C([H])([H])[H])C2([H])C1([H])C([H])([H])C1([H])C3([H])C([H])([H])C([H])=C4C([H])([H])C([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])O[H] |
别名信息
- 中文别名 -
- 薯蓣皂苷元
- 雅姆皂苷元
- 4 - (乙氧羰基)苯基锌碘化物,0.5M四氢呋喃溶液
- 薯蓣皂素
- 英文别名 -
- yamogenin
- DIOSGENIN
- (20Α,22R,25S)-Spirosta-5-Ene-3Β-Ol
- (3beta,25S)-spirost-5-en-3-ol
- NSC 226132
- Spirost-5-en-3-ol, (3beta,25S)-
- Jamogenin
- Neodiosgenin
- 3beta-Hydroxy-5-spirostene
- Spirosta-5-ene-3beta-ol
- 8289AH
- 512Y061
- (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-Tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,1
- 25-epi-Diosgenin
- C08918
- (25S)-spirost-5-en-3beta-ol
- Yamogenin
- (2'R,4S,5'S,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-5',6a,8a,9-tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol
- DTXCID201331882
- SCHEMBL6040875
- CHEMBL400807
- s5675
- (22r,25s)-(20alpha)-spirost-5-en-3beta-ol
- CS-0018583
- DTXSID60903922
- BDBM604165
- (2R,5'S)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]ol
- HY-N2078
- NSC-226132
- (1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
- US11660306, Example Yamogenin
- M487OD4XW3
- SPIROST-5-EN-3-OL, (3.BETA.,25S)-
- (20alpha,22r,25s)-Spirosta-5-ene-3beta-ol
- NS00093689
- UNII-M487OD4XW3
- WQLVFSAGQJTQCK-CAKNJAFZSA-N
- AKOS025402417
- LMST01080045
- AC-8895
- Yamogenin - 70%
- Q8048088
- XY165194
- 512-06-1
- CHEBI:10086
- (22R,25S)-(20.ALPHA.)-SPIROST-5-EN-3.BETA.-OL
- 25D-Spirost-5-en-3beta-ol
- 25D-Spirost-5-en-3beta-ol
- NSC226132
- NSC226132
- 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
- 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
- Spirost-5-en-3-ol,25R)-
- Spirost-5-en-3-ol,25R)-
- FT-0603434
- FT-0603434
- Spirost-5-en-3-ol
- Spirost-5-en-3-ol
- Oprea1_211630
- Oprea1_211630
- (25R)-Spirost-5-en-3.beta.-ol
- (25R)-Spirost-5-en-3.beta.-ol
- WQLVFSAGQJTQCK-UHFFFAOYSA-N
- WQLVFSAGQJTQCK-UHFFFAOYSA-N
- 22.alpha.-Spirost-5-en-3.beta.-ol
- 22.alpha.-Spirost-5-en-3.beta.-ol
- 25D-spirost-5-en-3.beta.-ol
- 25D-spirost-5-en-3.beta.-ol
- Spiro(8H-naphth(2',1':4,5)-indeno(2,1-b)furan-8,2'-(2H)-pyran)-2-ol, 1,2,3,3',4,4',4a,4b,5,5',6,6',6a,6b,7,9a,10,10a,10b,11-eicosahydro-4a,5',6a,7-tetramethyl-
- Spiro(8H-naphth(2',1':4,5)-indeno(2,1-b)furan-8,2'-(2H)-pyran)-2-ol, 1,2,3,3',4,4',4a,4b,5,5',6,6',6a,6b,7,9a,10,10a,10b,11-eicosahydro-4a,5',6a,7-tetramethyl-
- AKOS005612978
- AKOS005612978
- VS-02258
- VS-02258
- NSC33396
- NSC33396
- Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran], spirost-5-en-3-ol deriv.
- Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran], spirost-5-en-3-ol deriv.
- SY015253
- SY015253
- Epidiosgenin_71.9%
- Epidiosgenin_71.9%
- 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan]-18'-en-16'-ol
- SCHEMBL13632238
- 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan]-18'-en-16'-ol
- Spirost-5-en-3.beta.-ol, (25R)-
- SCHEMBL13632238
- Spirost-5-en-3-ol, (3.beta.,25R)-
- Spirost-5-en-3.beta.-ol, (25R)-
- Spiro[8H-naphth[2',5]-indeno[2,1-b]furan-8,2'-[2H]-pyran]-2-ol, 1,2,3,3',4,4',4a,4b,5,5',6,6',6a,6b,7,9a,10,10a,10b,11-eicosahydro-4a,5',6a,7-tetramethyl-
- Spirost-5-en-3-ol, (3.beta.,25R)-
- Spirost-5-en-3-ol #
- Spiro[8H-naphth[2',5]-indeno[2,1-b]furan-8,2'-[2H]-pyran]-2-ol, 1,2,3,3',4,4',4a,4b,5,5',6,6',6a,6b,7,9a,10,10a,10b,11-eicosahydro-4a,5',6a,7-tetramethyl-
- Spirost-5-en-3-ol #
- (25R)-spirost-5-en-3beta-ol
- Nitogenin
- nitogenin
- Diosgenin
- (3beta,25R) Spirost-5-en-3-ol
- (25R)-5-Spirosten-3β
- -ol, 3β
- -Hydroxy-5-spirostene
- Diosgenin
- diosgenin
- (20R,25R)-spirost-5-en-3beta-ol
物化性质
实验特性
LogP |
5.71390 |
PSA |
38.69000 |
折射率 |
1.564 |
沸点 |
527.1°C at 760 mmHg |
闪点 |
272.6°C |
密度 |
1.13 |
计算特性
精确分子量 |
414.31300 |
氢键供体数量 |
1 |
氢键受体数量 |
3 |
可旋转化学键数量 |
0 |
同位素质量 |
414.313 |
重原子数量 |
30 |
复杂度 |
746 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
11 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
5.7 |
拓扑分子极性表面积 |
38.7 |
分子量 |
414.6 |
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