기본 정보
- CAS
97411-50-2- 표준 SMILES
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)C=C(C)C)[C@@]1(C)[C@@H]23- InChIKey
BGHFPZJLGAYVQC-QJBQBLRASA-N- 분자식
- C32H42O8
- 평균 분자량
- 554.7 g/mol
개요
(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl 3-methylbut-2-enoate has been reported in Azadirachta indica with data available.
이름 및 식별자
- 우선 이름
- 2',3'-Dehydrosalannol
- IUPAC
- [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate
- 현지명
- 2',3'-디히드로살란놀
- 영어명
- 2',3'-Dehydrosalannol
- 분자식
- C32H42O8
- 분자량
- 554.67
이름 및 동의어
2',3'-Dehydrosalannol97411-50-29202AF2'3'-dehydrosalannolorb1683832[(1S,2R,4S,6S,9S,10S,11S,12R,14S,15S,18S)-6-(Furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoateTN2691AKOS040760974FS-9231DA-49252[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate2H,3H-Cyclopenta[d']naphtho[1,8-bc:2,3-b']difuran-6-acetic acid,8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3-hydroxy-2a,5a,6a,7-tetramethyl-5-[(3-methyl-1-oxo-2-butenyl)oxy]-, methylester, (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-
이름 더 보기
2',3'-디히드로살란놀-Dehydrosalannol2H,3H-Cyclopenta[d']naphtho[1,8-bc:2,3-b']difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3-hydroxy-2a,5a,6a,7-tetramethyl-5-[(3-methyl-1-oxo-2-butenyl)oxy]-, methyl ester, (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 104 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 1,140
물리화학적 성질
- 끓는 점
- 628 · 628.0±55.0 °C(Predicted)
- 밀도
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 13.98 · 13.98±0.70(Predicted)
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