기본 정보
- CAS
10314-91-7- 표준 SMILES
CC1(C)C(=O)CCC2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321- InChIKey
WDUBDMHNLXNHDG-UHFFFAOYSA-N- 분자식
- C26H34O6
- 평균 분자량
- 442.5 g/mol
- 단동위원소 질량
- 442.2355388
이름 및 식별자
- 우선 이름
- Deacetyldihydrogedunin
- IUPAC
- 7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-5,15-dione
- 영어명
- (13α,17aα)-14β,15β:21,23-Diepoxy-7α-hydroxy-4,4,8-trimethyl-17-oxa-D-homo-24-nor-5α-chola-20,22-diene-3,16-dione
- 분자식
- C26H34O6
- 분자량
- 442.54
이름 및 동의어
DEACETYLDIHYDROGEDUNIN10314-91-7Gedunin, 7-deacetyl-1,2-dihydro-NSC 30991016,17-Seco-24-nor-5.alpha.,13.alpha.,14.beta.,17.alpha.-chola-20,22-dien-16-oic acid, 14,15.beta.:21,23-diepoxy-7.alpha.,17-dihydroxy-4,4,8-trimethyl-3-oxo-, 16,17-lactoneD-Homo-24-nor-17-oxachola-20,22-diene-3,16-dione, 14,15:21,23-diepoxy-7-hydroxy-4,4,8-trimethyl-, (5.alpha.,7.alpha.,13.alpha.,14.beta.,15.beta.,17a.alpha.)-Oxireno[c]phenanthro[1,2-d]pyran-3,8(3aH,4bH)-dione, 1-(3-furanyl)dodecahydro-5-hydroxy-4b,7,7,10a,12a-pentamethyl-, (1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-Oxireno(c)phenanthro(1,2-d)pyran-3,8(3aH,4bH)-dione, 1-(3-furanyl)dodecahydro-5-hydroxy-4b,7,7,10a,12a-pentamethyl-, (1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-RefChem:33663216,17-Seco-24-nor-5alpha,13alpha,14beta,17alpha-chola-20,22-dien-16-oic acid, 14,15beta:21,23-diepoxy-7alpha,17-dihydroxy-4,4,8-trimethyl-3-oxo-, 16,17-lactoneD-Homo-24-nor-17-oxachola-20,22-diene-3,16-dione, 14,15:21,23-diepoxy-7-hydroxy-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,14beta,15beta,17aalpha)-WDUBDMHNLXNHDG-UHFFFAOYSA-N
이름 더 보기
(13α,17aα)-14β,15β:21,23-Diepoxy-7α-hydroxy-4,4,8-trimethyl-17-oxa-D-homo-24-nor-5α-chola-20,22-diene-3,16-dione
NSC309910SCHEMBL28577507DTXSID10316987NSC-309910(13alpha,17aalpha)-14beta,15beta:21,23-Diepoxy-7alpha-hydroxy-4,4,8-trimethyl-17-oxa-D-homo-24-nor-5alpha-chola-20,22-dien7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-5,15-dione(13alpha,17aalpha)-14beta,15beta:21,23-Diepoxy-7alpha-hydroxy-4,4,8-trimethyl-17-oxa-D-homo-24-nor-5alpha-chola-20,22-diene-3,16-dione1-(3-Furyl)-5-hydroxy-4b,7,7,10a,12a-pentamethyldodecahydronaphtho[2,1-f]oxireno[2,3-d]isochromene-3,8(3ah,4bh)-dione #
데이터베이스 식별자
- CAS
10314-91-7- PubChem CID
- 328940
- DTXSID
DTXSID10316987
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 89.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 884
물리화학적 성질
- 끓는 점
- 588 · 588.0±50.0 °C(Predicted)
- 밀도
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.61 · 14.61±0.70(Predicted)
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