Karlotoxin-2
기본 정보
- CAS
1138665-35-6- 표준 SMILES
C=C(CC[C@H](O)[C@H]1O[C@H](C[C@@H](O)[C@H](O)[C@H](C)CCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](C)CC[C@@H](O)[C@H](O)[C@H](C)C[C@@H](O)CCC[C@@H](O)CCC[C@@H](O)/C=C/C[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@@H](O)/C=C/CCCCCCCC/C=C/C=C/Cl)O1- InChIKey
KXZUDPZWHWYFBO-UREYIDQPSA-N- 분자식
- C67H121ClO24
- 평균 분자량
- 1,346.1 g/mol
- 단동위원소 질량
- 1,344.7936324
개요
isolated from Karlodinium veneficum; structure in first source
이름 및 식별자
- 우선 이름
- Karlotoxin-2
- IUPAC
- (E,2R,6R,10R,14S,16R,17R,18R,21S,22R,23S,24R,28R,29R,30R)-31-[(2R,3S,4R,5S,6R)-6-[(1S,5S,6S)-6-[(2S,4S,5S,6S)-6-[(1R,2S,3E,13E,15E)-16-chloro-1,2-dihydroxyhexadeca-3,13,15-trienyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol
이름 및 동의어
Karlotoxin-2DTXSID708801141138665-35-6Karlotoxin 2karlo toxin 2KmTx2 cpdKmTx2RefChem:150980DTXCID401021716(E,2R,6R,10R,14S,16R,17R,18R,21S,22R,23S,24R,28R,29R,30R)-31-((2R,3S,4R,5S,6R)-6-((1S,5S,6S)-6-((2S,4S,5S,6S)-6-((1R,2R,3E,13E,15E)-16-chloro-1,2-dihydroxyhexadeca-3,13,15-trienyl)-4,5-dihydroxyoxan-2-yl)-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl)-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol(E,2R,6R,10R,14S,16R,17R,18R,21S,22R,23S,24R,28R,29R,30R)-31-((2R,3S,4R,5S,6R)-6-((1S,5S,6S)-6-((2S,4S,5S,6S)-6-((1R,2S,3E,13E,15E)-16-chloro-1,2-dihydroxyhexadeca-3,13,15-trienyl)-4,5-dihydroxyoxan-2-yl)-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl)-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol(28S)-13,17:24,28-Dianhydro-28-[(1R,2S,3E,13E,15E)-16-chloro-1,2-dihydroxyhexadeca-3,13,15-trien-1-yl]-1,2,6,7,8,9,12,19,20,21,25-undecadeoxy-2-[(3R,4R,5R,7S,11R,15R,16E,19R)-3,4,7,11,15,19,20-heptahydroxy-5-methylicos-16-en-1-yl]-9-methyl-21-methylidene-D-erythro-L-galacto-D-manno-L-gulo-D-talo-octacositol
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 464 Ų
- 수소 결합 공여자 수
- 22
- 수소 결합 수용자 수
- 24
- 회전 가능 결합 수
- 50
- 무거운 원자 수
- 92
- 형식 전하
- 0
- 복잡도
- 2,030
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