기본 정보
- 표준 SMILES
COC(=O)CC(C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)C1=O)[C@]1(C)CC[C@H]([C@H](C)CCC(O)C(C)(C)O)[C@@]1(C)CC3- InChIKey
JBRLPOKETSAGRC-MEHGNYCTSA-N- 분자식
- C37H60O8
- 평균 분자량
- 632.9 g/mol
- 단동위원소 질량
- 632.42881888
개요
(3R)-1-((2R,5R,10S,13R,14R,17R)-17-((2R)-5,6-dihydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-3-oxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl) 5-methyl 3-hydroxy-3-methylpentanedioate has been reported in Clavariadelphus truncatus with data available.
이름 및 식별자
- 우선 이름
- (3R)-1-((2R,5R,10S,13R,14R,17R)-17-((2R)-5,6-dihydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-3-oxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl) 5-methyl 3-hydroxy-3-methylpentanedioate
- IUPAC
- 1-O-[(2R,5R,10S,13R,14R,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate
이름 및 동의어
CHEMBL500469BDBM50250719(3R)-1-((2R,5R,10S,13R,14R,17R)-17-((2R)-5,6-dihydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-3-oxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl) 5-methyl 3-hydroxy-3-methylpentanedioate(3S)-1-((2R,5R,10S,13R,14R,17R)-17-((2R)-5,6-dihydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-3-oxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl) 5-methyl 3-hydroxy-3-methylpentanedioate
데이터베이스 식별자
- ChEMBL
CHEMBL500469- Nikkaji
- J1.059.196A
물성
구조 계산 물성
- XLogP
- 5.5
- 극성 표면적
- 130 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 45
- 형식 전하
- 0
- 복잡도
- 1,220
관련 반응
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