(1S,9R,13R,21S)-17-(6-Hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
기본 정보
- CAS
94617-36-4- 표준 SMILES
CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)c5c4OC(C)(C)C=C5)Oc4cc(O)ccc4[C@H](C1)[C@@H]23- InChIKey
GOBAQYCCUYZMJY-MXYUXXKOSA-N- 분자식
- C39H32O8
- 평균 분자량
- 628.7 g/mol
개요
CID 14334316 has been reported in Sorocea bonplandii, Sorocea hilarii, and other organisms with data available.
이름 및 식별자
- 우선 이름
- (1S,9R,13R,21S)-17-(6-Hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
- IUPAC
- (1S,9R,13R,21S)-17-(6-hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
- 영어명
- [3aR,(+)]-1,8a,13bβ,13cα-Tetrahydro-6-(6-hydroxybenzofuran-2-yl)-8aα-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-2-methyl-3aαH-benzo[3,4][2]benzopyrano[1,8-bc][1]benzopyran-4,11-diol
- 분자식
- C39H32O8
- 분자량
- 628.67
이름 및 동의어
Mulberrofuran K94617-36-4(1S,9R,13R,21S)-17-(6-Hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diolCHEMBL5194791AKOS040762074CS-0149145(+)-Mulberrofuran K3aR,(+)]-1,8a,13bβ,13cα-Tetrahydro-6-(6-hydroxybenzofuran-2-yl)-8aα-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-2-methyl-3aαH-benzo[3,4][2]benzopyrano[1,8-bc][1]benzopyran-4,11-diol[3aR,(+)]-1,8a,13bβ,13cα-Tetrahydro-6-(6-hydroxybenzofuran-2-yl)-8aα-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-2-methyl-3aαH-benzo[3,4][2]benzopyrano[1,8-bc][1]benzopyran-4,11-diol3aH-Benzo[3,4][2]benzopyrano[1,8-bc][1]benzopyran-4,11-diol, 1,8a,13b,13c-tetrahydro-6-(6-hydroxy-2-benzofuranyl)-8a-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-2-methyl-, (3aR,8aS,13bR,13cS)-
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 7.3
- 극성 표면적
- 122 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 47
- 형식 전하
- 0
- 복잡도
- 1,270
물리화학적 성질
- 밀도
- 1.396 · 1.396±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 8.88 · 8.88±0.60(Predicted)
관련 반응
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