기본 정보
- CAS
19457-37-5- 표준 SMILES
C[C@H](O)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4- InChIKey
ZKCSFQZJDZSMCH-IGLVISNFSA-N- 분자식
- C24H35NO5
- 평균 분자량
- 417.5 g/mol
- 단동위원소 질량
- 417.25152322
이름 및 식별자
- 우선 이름
- Batrachotoxinin A
- IUPAC
- (1R,5R,6S,9R,11S,12R,14R)-22-[(1S)-1-hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-diene-9,12-diol
이름 및 동의어
BATRACHOTOXININ A19457-37-5UNII-962FMM1ISF962FMM1ISFBATRACHOTOXININ A [MI](1R,5R,6S,9R,11S,12R,14R)-22-[(1S)-1-hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-diene-9,12-diol(5AR-(5A.ALPHA.,7A.BETA.,9.ALPHA.,11A.BETA.,11B.ALPHA.,12.ALPHA.,13A.ALPHA.,14(S*)))-1,2,3,4,7A,10,11,11A,12,13-DECAHYDRO-14-(1-HYDROXYETHYL)-2,11A-DIMETHYL-7H-9,11B-EPOXY-13A,5A-PROPENOPHENANTHRO(2,1-F)(1,4)OXAZEPINE-9,12(8H)-DIOL7H-9,11B-EPOXY-13A,5A-PROPENOPHENANTHRO(2,1-F)(1,4)OXAZEPINE-9,12(8H)-DIOL, 1,2,3,4,7A,10,11,11A,12,13-DECAHYDRO-14-((1S)-1-HYDROXYETHYL)-2,11A-DIMETHYL-, (5AR,7AR,9R,11AS,11BS,12R,13AR)-(1R,5R,6S,9R,11S,12R,14R)-22-((1S)-1-hydroxyethyl)-6,16-dimethyl-10,19-dioxa-16-azahexacyclo(12.5.3.15,9.01,14.02,11.06,11)tricosa-2,21-diene-9,12-diolRefChem:116664(5AR-(5AALPHA,7ABETA,9ALPHA,11ABETA,11BALPHA,12ALPHA,13AALPHA,14(S*)))-1,2,3,4,7A,10,11,11A,12,13-DECAHYDRO-14-(1-HYDROXYETHYL)-2,11A-DIMETHYL-7H-9,11B-EPOXY-13A,5A-PROPENOPHENANTHRO(2,1-F)(1,4)OXAZEPINE-9,12(8H)-DIOLZKCSFQZJDZSMCH-UHFFFAOYSA-N
데이터베이스 식별자
- CAS
19457-37-5- PubChem CID
- 12300007
- UNII
- 962FMM1ISF
- Nikkaji
- J54.477I
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 82.4 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 857
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