기본 정보
- CAS
23756-88-9- 표준 SMILES
Cc1cc(C(=O)OC(C)C2=CC[C@@]34OCCN(C)CC23C[C@@H](O)C23O[C@@]5(O)CC[C@@]2(C)[C@H](CC=C34)C5)c(C)[nH]1- InChIKey
FEJYTCQEXYRBQW-NARMBRKISA-N- 분자식
- C31H42N2O6
- 평균 분자량
- 538.7 g/mol
- 단동위원소 질량
- 538.30428706
이름 및 식별자
- 우선 이름
- Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate)
- IUPAC
- 1-[(1R,5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
- 영어명
- Batrachotoxinin A 20-(2,5-dimethyl-1H-pyrrole-3-carboxylate)
- 분자식
- C31H42N2O6
- 분자량
- 538.69
이름 및 동의어
BRN 161338423756-88-9Batrachotoxinin A, 20-(2,5-dimethyl-1H-pyrrole-3-carboxylate)BATRACHOTOXININ A, 20-(2,5-DIMETHYLPYRROLE-3-CARBOXYLATE)RefChem:320979DTXSID409465391-(9,12-Dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl)ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate1-[(5aR,7aR,9S,11aS,12R)-9,12-Dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylateBatrachotoxinin A 20-(2,5-dimethyl-1H-pyrrole-3-carboxylate)1H-Pyrrole-3-carboxylic acid, 2,5-dimethyl-, 1-(1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-9,12-dihydroxy-2,11a-dimethyl-7H-9,11b-epoxy-13a,5a-propenophenanthro[2,1-f][1,4]oxazepin-14-yl)ethyl ester, [5aR-[5aα,7aβ,9α,11aβ,11bα,12α,13aα,14(S*)]]- (9CI)
데이터베이스 식별자
- CAS
23756-88-9- PubChem CID
- 32067
- DTXSID
DTXSID40946539
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 104 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 1,140
물리화학적 성질
- 끓는 점
- 744 · 744.0±60.0 °C(Predicted)
- 밀도
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14 · 14+-.0.70(Predicted)
관련 반응
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