기본 정보
- 표준 SMILES
CCC[C@]1(O)[C@H](O[C@H]2CC[C@@H](O[C@@H]3CC[C@](O)(C(C)=O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](O)[C@H](O[C@@H]2C[C@@H](O)[C@H](O)[C@H](C)O2)[C@H]2Cc3cc4c(OC)c(OC)c(C5=C(OC)C(=O)c6c(O)c7c(c(O)c6C5=O)C(=O)[C@]5(O)[C@H]6[C@@H](O[C@H]8C[C@@H](O)[C@H](O)[C@H](C)O8)[C@H](O)[C@@H](O[C@H]8CC[C@@H](O[C@H]9CC[C@](O)(C(C)=O)[C@H](C)O9)[C@H](C)O8)[C@@]5(CCC)O[C@H]76)c(O)c4c(O)c3C(=O)[C@@]21O- InChIKey
XGHSXRXEPCUHTN-KXSHSCPRSA-N- 분자식
- C85H112O37
- 평균 분자량
- 1,725.8 g/mol
- 단동위원소 질량
- 1,724.68824452
개요
XGHSXRXEPCUHTN-KXSHSCPRSA-N has been reported in Microbispora rosea with data available.
이름 및 식별자
- 우선 이름
- (2S,4R,5R,6S,7R,8R,9S)-15-[(6aR,7R,8S,9R,10S,10aR)-9-[(2S,5R,6R)-5-[(2S,5R,6R)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,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]-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,12,19-tetrahydroxy-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
- IUPAC
- (2S,4R,5R,6S,7R,8R,9S)-15-[(6aR,7R,8S,9R,10S,10aR)-9-[(2S,5R,6R)-5-[(2S,5R,6R)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,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]-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,12,19-tetrahydroxy-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
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 554 Ų
- 수소 결합 공여자 수
- 15
- 수소 결합 수용자 수
- 37
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 122
- 형식 전하
- 0
- 복잡도
- 3,890
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