(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-hydroxy-2,2-dimethyl-4-oxo-butanoyl)oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

HCID 461257
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey
WKVXFEVSMIHJMV-WRFMNRASSA-N
분자식
C36H56O6
평균 분자량
584.8 g/mol
단동위원소 질량
584.4076895

이름 및 식별자

우선 이름
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-hydroxy-2,2-dimethyl-4-oxo-butanoyl)oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
IUPAC
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-2,2-dimethylpropanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

이름 및 동의어

CHEMBL7365WKVXFEVSMIHJMV-WRFMNRASSA-NBDBM500509523-O-(2',2'-dimethylsuccinyl)betulinic acid3-O-(2',2'-Dimethylsuccinyl)-betulinic acid(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-2,2-dimethylpropanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-hydroxy-2,2-dimethyl-4-oxo-butanoyl)oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid2,2-Dimethyl-succinic acid 1-((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-icosahydro-cyclopenta[a]chrysen-9-yl) ester

데이터베이스 식별자

PubChem CID
461257
ChEMBL
CHEMBL7365
Nikkaji
J2.519.262A

물성

구조 계산 물성

XLogP
9.1
극성 표면적
101 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
6
회전 가능 결합 수
7
무거운 원자 수
42

관련 반응

1건
반응 기록 만들기

연결된 노트

불러오는 중…