기본 정보
- 표준 SMILES
CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2- InChIKey
KUUZFDUZAFJFSJ-IHTUVIFUSA-N- 분자식
- C56H79N9O10S2
- 평균 분자량
- 1,102.4 g/mol
- 단동위원소 질량
- 1,101.5391321
개요
Grassypeptolide is a 31-membered macrocyclic cyclodepsipeptide isolated from the cyanobacterium Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.
이름 및 식별자
- 우선 이름
- Grassypeptolide A
- IUPAC
- (2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-10,19,24,25,32-pentamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
이름 및 동의어
Grassypeptolide ADTXSID901047216RefChem:922498DTXCID701528830(3R,4Z,7R,10R,11Z,14R,17R,20R,23R,24R,27S,30S,35aS)-3,27-dibenzyl-10-ethyl-20-((R)-1-hydroxyethyl)-17-isobutyl-30-isopropyl-2,16,23,24,29-pentamethyl-2,3,9,10,16,17,19,20,23,24,29,30,33,34,35,35a-hexadecahydro-1H,6H,13H,27H-4,7:11,14-di(azeno)pyrrolo(1,2-g)(1)oxa(13,20)dithia(4,7,10,17,24,27,30)heptaazacyclotritriacontin-1,8,15,18,21,25,28,31(7H,14H,22H)-octaoneGrassypeptolide(3R,7R,10R,14R,17R,20R,23R,24R,27S,30S,35aS)-3,27-dibenzyl-10-ethyl-20-[(1R)-1-hydroxyethyl]-2,16,23,24,29-pentamethyl-17-(2-methylpropyl)-30-(propan-2-yl)hexadecahydro-1H,6H,13H,27H-7,4:14,11-di(azeno)pyrrolo[1,2-g][1,13,20,4,7,10,17,24,27,30]oxadithiaheptaazacyclotritriacontine-1,8,15,18,21,25,28,31(7H,14H,22H)-octoneSCHEMBL29886538CHEBI:65980GLXC-15338Q271344801010433-25-6
데이터베이스 식별자
- PubChem CID
- 24809132
- DTXSID
DTXSID901047216- ChEBI
CHEBI:65980
물성
구조 계산 물성
- XLogP
- 6.5
- 극성 표면적
- 290 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 77
- 형식 전하
- 0
- 복잡도
- 2,180
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