[(10R,11S)-10-[(1S,8S,9R,13S,14S,15R,27R)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
기본 정보
- 표준 SMILES
O=C(O[C@H]1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@H]1[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2C2=C(O)C(=O)[C@]34Oc5cc(O)c6c(c5[C@H]3[C@@H]1OC(=O)[C@H]24)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C6)c1cc(O)c(O)c(O)c1- InChIKey
NIFMLTJCPJDRJC-KHRPPYBFSA-N- 분자식
- C55H38O31
- 평균 분자량
- 1,194.9 g/mol
- 단동위원소 질량
- 1,194.13970444
개요
NIFMLTJCPJDRJC-KHRPPYBFSA-N has been reported in Psidium guajava with data available.
이름 및 식별자
- 우선 이름
- [(10R,11S)-10-[(1S,8S,9R,13S,14S,15R,27R)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
- IUPAC
- [(10R,11S)-10-[(1S,8S,9R,13S,14S,15R,27R)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 531 Ų
- 수소 결합 공여자 수
- 18
- 수소 결합 수용자 수
- 31
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 86
- 형식 전하
- 0
- 복잡도
- 2,690
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