(2R,3R,3aS,7R,8aS,9S,10aR,11S,12R,13aR,13bS,15S,18S,21S,24S,26R,28R,29aS)-Hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-2-[[(2S)-4-(2-methyl-2-propen-1-yl)-2-morpholinyl]methyl]-11,15:18,21:24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo[3,2-i]furo[2a(2),3a(2):5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-5(4H)-one
기본 정보
- CAS
1299470-53-3- 표준 SMILES
C=C(C)CN1CCO[C@@H](C[C@H]2O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@H]8O[C@H]9[C@@H](O6)[C@H]6O[C@H](CC[C@@H]6O[C@H]9[C@H]8O7)CC(=O)C[C@@H]3[C@H]2OC)CC5=C)C[C@@H](C)C4=C)C1- InChIKey
JBFLNPIQVUSWKG-BVBWJHDNSA-N- 분자식
- C46H67NO11
- 평균 분자량
- 810 g/mol
- 단동위원소 질량
- 809.47141195
이름 및 식별자
- 우선 이름
- (2R,3R,3aS,7R,8aS,9S,10aR,11S,12R,13aR,13bS,15S,18S,21S,24S,26R,28R,29aS)-Hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-2-[[(2S)-4-(2-methyl-2-propen-1-yl)-2-morpholinyl]methyl]-11,15:18,21:24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo[3,2-i]furo[2a(2),3a(2):5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-5(4H)-one
- IUPAC
- (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[[(2S)-4-(2-methylprop-2-enyl)morpholin-2-yl]methyl]-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
이름 및 동의어
CHEMBL1683545DTXSID601384407(2R,3R,3aS,7R,8aS,9S,10aR,11S,12R,13aR,13bS,15S,18S,21S,24S,26R,28R,29aS)-Hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-2-[[(2S)-4-(2-methyl-2-propen-1-yl)-2-morpholinyl]methyl]-11,15:18,21:24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo[3,2-i]furo[2a(2),3a(2):5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-5(4H)-one1299470-53-3
데이터베이스 식별자
- CAS
1299470-53-3- PubChem CID
- 25229083
- DTXSID
DTXSID601384407- ChEMBL
CHEMBL1683545
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,590
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