126532-33-0
(Retinoic acid,16-hydroxy-, 13-cis-(?脿)- (9CI),16-Hydroxyisotretinoin)
Retinoic acid,16-hydroxy-, 13-cis-(?脿)- (9CI)
16-Hydroxyisotretinoin
126532-33-0
C20H28O3
316.434526443481
名稱(chēng)和標識符
InChIKey | GIEPJVBJRPHMTO-FCKHSPHMSA-N |
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Inchi | 1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(3)9-6-12-20(18,4)14-21/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+ |
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SMILES | OCC1(C)C(/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)=C(C)CCC1 |
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別名信息
- 中文別名 -
- Retinoic acid,16-hydroxy-, 13-cis-(?脿)- (9CI)
- 英文別名 -
- (2Z,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
- 16-hydroxyisotretinoin
- 13-cis-(+-)-16-Hydroxyretinoic acid
- 16-Hydroxy-isotretinoin
- Retinoic acid, 16-hydroxy-, 13-cis-(+-)-
- 16-hydroxyretinoic acid
- 16-hydroxy-all-trans-retinoic acid
- (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
- all-trans-16-hydroxyretinoic acid
- CHEBI:139256
- 126532-33-0
物化性質(zhì)
計算特性
精確分子量 | 316.20384475g/mol |
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氫鍵供體數量 | 2 |
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氫鍵受體數量 | 3 |
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可旋轉化學(xué)鍵數量 | 6 |
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同位素質(zhì)量 | 316.20384475g/mol |
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重原子數量 | 23 |
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復雜度 | 588 |
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同位素原子數量 | 0 |
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確定原子立構中心數量 | 0 |
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不確定原子立構中心數量 | 1 |
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確定化學(xué)鍵立構中心數量 | 4 |
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不確定化學(xué)鍵立構中心數量 | 0 |
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共價(jià)鍵單元數量 | 1 |
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疏水參數計算參考值(XlogP) | 4.5 |
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拓撲分子極性表面積 | 57.5 |
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