Hibarimicin E
기본 정보
- 표준 SMILES
CCCC1(O)C(O[C@H]2CCC(O[C@H]3CC[C@@](O)(C(C)=O)[C@H](C)O3)[C@@H](C)O2)C(O)C(O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)C2Cc3cc4c(OC)c(OC)c(C5=C(OC)C(=O)c6c(O)c7c(c(O)c6C5=O)C(=O)C5(O)C6C7OC5(CCC)C(O[C@H]5CCC(O)[C@@H](C)O5)C(O)C6O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)c(O)c4c(O)c3C(=O)C21O- InChIKey
QETQXVGQENIMIR-XYHXNMECSA-N- 분자식
- C77H100O34
- 평균 분자량
- 1,569.6 g/mol
- 단동위원소 질량
- 1,568.60960028
개요
Hibarimicin E is an anthraquinone.
이름 및 식별자
- 우선 이름
- Hibarimicin E
- IUPAC
- 15-[9-[(2S,6R)-5-[(2R,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-7-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,12,19-tetrahydroxy-5-[(2S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.02,8.04,9.013,18]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione
이름 및 동의어
Hibarimicin ERefChem:146395446874-60-815-(9-((2S,6R)-5-((2R,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-7-((2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl)-7-((2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,12,19-tetrahydroxy-5-((2S,6R)-5-hydroxy-6-methyloxan-2-yl)oxy-16-methoxy-4-propyl-3-oxapentacyclo(9.8.0.02,8.04,9.013,18)nonadeca-1(11),12,15,18-tetraene-10,14,17-trione15-[9-[(2S,6R)-5-[(2R,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-7-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,12,19-tetrahydroxy-5-[(2S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.02,8.04,9.013,18]nonadeca-1(11),12,15,18-tetraene-10,14,17-trioneCHEBI:197543
데이터베이스 식별자
- ChEBI
CHEBI:197543
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 518 Ų
- 수소 결합 공여자 수
- 15
- 수소 결합 수용자 수
- 34
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 111
- 형식 전하
- 0
- 복잡도
- 3,480
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