[(2R)-3-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
기본 정보
- 표준 SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(=O)(=O)O)[C@H](C)OC1=O- InChIKey
XQAUOXBHKXOGBQ-YJPKUWSYSA-N- 분자식
- C40H62ClN9O15S
- 평균 분자량
- 976.5 g/mol
- 단동위원소 질량
- 975.3774612
개요
XQAUOXBHKXOGBQ-YJPKUWSYSA-N has been reported in Microcystis with data available.
이름 및 식별자
- 우선 이름
- [(2R)-3-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
- IUPAC
- [(2R)-3-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
데이터베이스 식별자
- PubChem CID
- 155802424
- DTXSID
DTXSID101319348
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 380 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 66
- 형식 전하
- 0
- 복잡도
- 1,870
관련 반응
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