기본 정보
- CAS
103223-12-7- 표준 SMILES
CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@]43C)[C@@]12C- InChIKey
YRZWUYVBIAACPY-CKZIFBJKSA-N- 분자식
- C29H44O6
- 평균 분자량
- 488.7 g/mol
- 단동위원소 질량
- 488.31378912
개요
Brachycarpone has been reported in Stylidocleome brachycarpa and Cleome brachycarpa with data available.
이름 및 식별자
- 우선 이름
- Brachycarpone
- IUPAC
- [(1S,2R,3S,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate
- 영어명
- (+)-1β-Acetyloxy-20-hydroxy-4a,4a,8,14-tetramethyl-3-oxo-A-homo-18-nor-4-oxa-5α-cholane-24-oic acid γ-lactone
- 분자식
- C29H44O6
- 분자량
- 488.66
이름 및 동의어
103223-12-7BrachycarponeDTXSID70908261(+)-1beta-Acetyloxy-20-hydroxy-4a,4a,8,14-tetramethyl-3-oxo-A-homo-18-nor-4-oxa-5alpha-cholane-24-oic acid[(1S,2R,3S,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate(5S,5aR,5bS,7aR,8S,10aR,10bR,12aR)-1,1,5a,10a,10b-Pentamethyl-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-3-oxohexadecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepin-5-yl acetate1,1,5a,10a,10b-Pentamethyl-8-(2-methyl-5-oxooxolan-2-yl)-3-oxohexadecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepin-5-yl acetate(+)-Brachycarpone(+)-1β-Acetyloxy-20-hydroxy-4a,4a,8,14-tetramethyl-3-oxo-A-homo-18-nor-4-oxa-5α-cholane-24-oic acid γ-lactone3H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3-one, 5-(acetyloxy)hexadecahydro-1,1,5a,10a,10b-pentamethyl-8-[(2S)-tetrahydro-2-methyl-5-oxo-2-furanyl]-, (5S,5aR,5bS,7aR,8S,10aR,10bR,12aR)-
데이터베이스 식별자
- CAS
103223-12-7- PubChem CID
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 78.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 941
물리화학적 성질
- 끓는 점
- 593.7 · 593.7±45.0 °C(Predicted)
- 밀도
- 1.15 · 1.15±0.1 g/cm3(Predicted)
관련 반응
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