기본 정보
- CAS
957131-99-6- 표준 SMILES
CO[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@H]21- InChIKey
UZTVCYOWDJHTOU-QLFGBWBRSA-N- 분자식
- C28H42O5
- 평균 분자량
- 458.6 g/mol
- 단동위원소 질량
- 458.30322444
개요
12-epi-19-O-methylscalarin is a scalarane sesterterpenoid that is 12-epi-scalarin in which the hydorxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a gamma-lactone, an organic heteropentacyclic compound, an acetate ester and a scalarane sesterterpenoid. It is functionally related to a 12-epi-scalarin.
이름 및 식별자
- 우선 이름
- 12-epi-19-O-methylscalarin
- IUPAC
- [(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
이름 및 동의어
12-epi-19-O-methylscalarinCHEMBL1773758CHEBI:68037DTXSID801098735957131-99-6Q27136527(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-(Acetyloxy)-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1-methoxy-5b,8,8,11a,13a-pentamethylchryseno[1,2-c]furan-3(1H)-one[(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
데이터베이스 식별자
- CAS
957131-99-6- PubChem CID
- 24178773
- DTXSID
DTXSID801098735- ChEMBL
CHEMBL1773758- ChEBI
CHEBI:68037
물성
구조 계산 물성
- XLogP
- 6.8
- 극성 표면적
- 61.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 891
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