Epispongiadiol
기본 정보
- CAS
71302-26-6- 표준 SMILES
C[C@]12CC(=O)[C@H](O)[C@](C)(CO)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@H]21- InChIKey
LSLWLOMYKHFTQT-GNVSMLMZSA-N- 분자식
- C20H28O4
- 평균 분자량
- 332.4 g/mol
- 단동위원소 질량
- 332.19875937
개요
Epispongiadiol has been reported in Doriprismatica atromarginata and Spongia with data available.
이름 및 식별자
- 우선 이름
- Epispongiadiol
- IUPAC
- (3bR,5aR,6S,7R,9aR,9bR)-7-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-8-one
- 영어명
- 3β-Hydroxy-4β-hydroxymethyl-4,8-dimethyl-18-nor-16-oxa-5α-androsta-13(17),14-dien-2-one
- 분자식
- C20H28O4
- 분자량
- 332.43
이름 및 동의어
EPISPONGIADIOL(3bR,5aR,6S,7R,9aR,9bR)-7-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-4,5,5a,7,9,9b,10,11-octahydronaphtho(2,1-e)(2)benzofuran-8-one(3bR,5aR,6S,7R,9aR,9bR)-7-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-4,5,5a,7,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-8-oneRefChem:13729771302-26-6CHEMBL465814SCHEMBL29711622DTXSID405512883beta-Hydroxy-4beta-hydroxymethyl-4,8-dimethyl-18-nor-16-oxa-5alpha-androsta-13(17),14-dien-2-one(3bR,5aR,6S,7R,9aR,9bR)-7-hydroxy- 6-hydroxymethyl-3b,6,9a-trimethyl-3b,5,5a,6,7,9,9a,9b,10,11- decahydrophenanthro[1,2-c]furan-8(4H)-one(3bR,5aR,6S,7R,9aR,9bR)-7-Hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-3b,5,5a,6,7,9,9a,9b,10,11-decahydrophenanthro[1,2-c]furan-8(4H)-onePhenanthro[1,2-c]furan-8(4H)-one, 3b,5,5a,6,7,9,9a,9b,10,11-decahydro-7-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-, (3bR,5aR,6S,7R,9aR,9bR)-
데이터베이스 식별자
- CAS
71302-26-6- PubChem CID
- 13855381
- DTXSID
DTXSID40551288- ChEMBL
CHEMBL465814- Nikkaji
- J82.070I
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 70.7 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 548
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