기본 정보
- CAS
33774-52-6- 표준 SMILES
CC[C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2C5O)[N+]3(CC(O)CN(CC)CC)[C@@H]1O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O- InChIKey
NXAWWUAMFJNVMF-MPDBIKSBSA-M- 분자식
- C31H47N3O9
- 평균 분자량
- 605.7 g/mol
- 단동위원소 질량
- 605.33123009
이름 및 식별자
- 우선 이름
- 4-[3-(Diethylamino)-2-hydroxypropyl]-17,21-dihydroxyajmalan-4-ium 3-carboxy-2,3-dihydroxypropanoate
- IUPAC
- (1R,9R,10S,13S,14R,16S)-15-[3-(diethylamino)-2-hydroxypropyl]-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
- 영어명
- DetajmiumBitartrate
- 분자식
- C31H47N3O9
- 분자량
- 605.71958
이름 및 동의어
DTXSID7095535633774-52-6(16xi)-4-[3-(Diethylamino)-2-hydroxypropyl]-17,21alpha-dihydroxyajmalan-4-ium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate4-[3-(Diethylamino)-2-hydroxypropyl]-17,21-dihydroxyajmalan-4-ium 3-carboxy-2,3-dihydroxypropanoateDetajmiumBitartrateDetajmium hydrogen tartrate4-(3-(Diethylamino)-2-hydroxypropyl)ajmalinium tartrateAjmalinium, 4-(3-(diethylamino)-2-hydroxypropyl)-, tartrate (1:1) (salt)Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, ion(1-), (17R,21alpha)-4-(3-(diethylamino)-2-hydroxypropyl)-17,21-dihydroxyajmalaniumAjmalanium, 4-(3-(diethylamino)-2-hydroxypropyl)-17,21-dihydroxy-, (17R,21alpha)-, salt with (2R,3R)-2,3-dihydroxybutanedioic acid (1:1)Ajmalanium, 4-(3-(diethylamino)-2-hydroxypropyl)-17,21-dihydroxy-, (17R,21alpha)-, salt with (R-(R*,R*))-2,3-dihydroxybutanedioic acid (1:1)
데이터베이스 식별자
- CAS
33774-52-6- PubChem CID
- 25199592
- DTXSID
물성
구조 계산 물성
- 극성 표면적
- 185 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 909
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