Ergostine
기본 정보
- CAS
2854-38-8- 표준 SMILES
CC[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O- InChIKey
BOLCFGMGGWCOOE-CTTKVJGISA-N- 분자식
- C34H37N5O5
- 평균 분자량
- 595.7 g/mol
- 단동위원소 질량
- 595.2794693
개요
ergostine has been reported in Festuca rubra with data available.
이름 및 식별자
- 우선 이름
- Ergostine
- IUPAC
- (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-4-ethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
이름 및 동의어
Ergostine2854-38-88RM45QOC5P(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-4-ethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamideErgotaman-3',6',18-trione, 2'-ethyl-12'-hydroxy-5'-(phenylmethyl)-, (5'alpha)-DTXSID10951231(6aR,9R)-N-((1S,2S,4R,7S)-7-benzyl-4-ethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamideRefChem:137560DTXCID501379360UNII-8RM45QOC5PSCHEMBL25015102Ergotamine Tartrate EP Impurity C
이름 더 보기
Ergotamine EP Impurity C (Free Base)FE30028ERGOTAMINE TARTRATE IMPURITY C [EP IMPURITY]Q15410939(6aR,9R)-N-((2R,5S,10aS,10bS)-5-benzyl-2-ethyl-10b-hydroxy-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide(6AR,9R)-N-((2R,5S,10AS,10BS)-5-BENZYL-2-ETHYL-10B-HYDROXY-3,6-DIOXOOCTAHYDRO-8H-(1,3)OXAZOLO(3,2-A)PYRROLO(2,1-C)PYRAZIN-2-YL)-7-METHYL-4,6,6A,7,8,9-HEXAHYDROINDOLO(4,3-FG)QUINOLINE-9-CARBOXAMIDEErgostine; Ergotaman-3',6',18-trione, 2'-ethyl-12'-hydroxy-5'-(phenylmethyl)-, (5'a)-; Ergostine (7CI,8CI); (5'a)-2'-Ethyl-12'-hydroxy-5'-(phenylmethyl)ergotaman-3',6',18-trione; (6aR,9R)-N-[(2R,5S,10aS,10bS)-5-Benzyl-2-ethyl-10b-hydroxy-3,6-dioxooctahydro-8H-[1,3]oERGOTAMAN-3',6',18-TRIONE, 2'-ETHYL-12'-HYDROXY-5'-(PHENYLMETHYL)-, (5'.ALPHA.)-
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 118 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 1,240
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