1H-나프토(2,3-c)피란-3-아세트산,3,4,5,10-테트라히드로-4,9-디히드록스y-1-메틸-5,10-디옥소-8-(2,3,6,3-트리데옥시-1-(디메틸아미노)-베타-D-아라비노-헥소피라노실)-,메틸에스테르,(R-(3알파,4베타,XNUMX베타))-
methyl 2-[(1R,3R,4R)-6-[(4R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
기본 정보
- CAS
160523-76-2- 표준 SMILES
COC(=O)C[C@H]1O[C@H](C)C2=C(C(=O)c3c(C4C[C@@H](N(C)C)C(O)[C@@H](C)O4)ccc(O)c3C2=O)[C@H]1O- InChIKey
RHBRKICJOIFBBF-GIZPJETISA-N- 분자식
- C25H31NO9
- 평균 분자량
- 489.5 g/mol
- 단동위원소 질량
- 489.19988157
개요
methyl 2-[(1R,3R,4R)-6-[(4R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate has been reported in Streptomyces with data available.
이름 및 식별자
- 우선 이름
- methyl 2-[(1R,3R,4R)-6-[(4R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
- IUPAC
- methyl 2-[(1R,3R,4R)-6-[(4R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
- 현지명
- 1H-나프토(2,3-c)피란-3-아세트산,3,4,5,10-테트라히드로-4,9-디히드록스y-1-메틸-5,10-디옥소-8-(2,3,6,3-트리데옥시-1-(디메틸아미노)-베타-D-아라비노-헥소피라노실)-,메틸에스테르,(R-(3알파,4베타,XNUMX베타))-
- 영어명
- 1H-Naphtho(2,3-c)pyran-3-acetic acid, 3,4,5,10-tetrahydro-4,9-dihydrox y-1-methyl-5,10-dioxo-8-(2,3,6-trideoxy-3-(dimethylamino)-beta-D-arabi no-hexopyranosyl)-, methyl ester, (R-(1alpha,3beta,4beta))-
- 분자식
- C25H31NO9
- 분자량
- 489.52
이름 및 동의어
methyl 2-[(1R,3R,4R)-6-[(4R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetateSCHEMBL29375525DTXSID009363351,5-Anhydro-2,3,6-trideoxy-1-[(1R,3R,4R)-4,9-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-naphtho[2,3-c]pyran-6-yl]-3-(dimethylamino)-D-threo-hexitol1,5-Anhydro-2,3,6-trideoxy-1-[4,9-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-naphtho[2,3-c]pyran-6-yl]-3-(dimethylamino)hexitol1H-Naphtho(2,3-c)pyran-3-acetic acid, 3,4,5,10-tetrahydro-4,9-dihydroxy-1-methyl-5,10-dioxo-8-(2,3,6-trideoxy-3-(dimethylamino)-beta-D-arabino-hexopyranosyl)-, methyl ester, (R-(1alpha,3beta,4beta))-1H-나프토(2,3-c)피란-3-아세트산,3,4,5,10-테트라히드로-4,9-디히드록스y-1-메틸-5,10-디옥소-8-(2,3,6,3-트리데옥시-1-(디메틸아미노)-베타-D-아라비노-헥소피라노실)-,메틸에스테르,(R-(3알파,4베타,XNUMX베타))-menoxymycin B
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 143 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 901
물리화학적 성질
- 끓는 점
- 678.7 · 678.7±55.0 °C(Predicted)
- 밀도
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 6.03 · 6.03±0.70(Predicted)
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