(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
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기본 정보
- CAS
105655-99-0- 표준 SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3N(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O- InChIKey
ZKSNZYLCOXUJIR-VOKUKXJJSA-N- 분자식
- C31H37NO12
- 평균 분자량
- 615.6 g/mol
- 단동위원소 질량
- 615.23157562
이름 및 식별자
- 우선 이름
- (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
- IUPAC
- (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
- 영어명
- (5R-(5alpha,5abeta,8aalpha,9beta))-9-((2-Deoxy-2-(dimethylamino)-4,6-O-ethylidene-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one
- 분자식
- C31H37NO12
- 분자량
- 615.63
이름 및 동의어
105655-99-0NK 611 free acidNK-611 free acidVLN3VGF679VP 19VP-192'-Dimethylamino-2'-deoxyetoposideUNII-VLN3VGF679(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-oneFuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 9-((2-deoxy-2-(dimethylamino)-4,6-O-(1R)-ethylidene-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)-orb1737959SCHEMBL29625233
이름 더 보기
NK-611Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[[2-deoxy-2-(dimethylamino)-4,6-O-(1R)-ethylidene-β-D-glucopyranosyl]oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR,9S)-(5R-(5alpha,5abeta,8aalpha,9beta))-9-((2-Deoxy-2-(dimethylamino)-4,6-O-ethylidene-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one
FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 9-((2-DEOXY-2-(DIMETHYLAMINO)-4,6-O-(1R)-ETHYLIDENE-.BETA.-D-GLUCOPYRANOSYL)OXY)-5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, (5R,5AR,8AR,9S)-
데이터베이스 식별자
- CAS
105655-99-0- PubChem CID
- 6917988
- UNII
- VLN3VGF679
- Nikkaji
- J524.973B
물성
구조 계산 물성보충 중
- XLogP
- 1.3
- 극성 표면적
- 144 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 44
- 형식 전하
- 0
- 복잡도
- 1,020
물리화학적 성질
- 끓는 점
- 786.887 · 786.887±60.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.46 · 1.46
- 산도 계수 (pKa)
- 9.94 · 9.940±0.40(predicted)
관련 반응
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