CAS 116520-07-1 Cycleaneonine (HCID 159552)

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기본 정보

CAS: 116520-07-1
표준 SMILES: COc1cc2c3c(O)c1OCc1ccc(cc1)CC1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)CC3N(C)CC2)CCN1C
InChIKey: BPJPWJSSKSLGNM-UHFFFAOYSA-N
분자식: C38H42N2O6
평균 분자량: 622.7 g/mol
단동위원소 질량: 622.30428706

개요

Cycleaneonine has been reported in Cyclea racemosa with data available.

이름 및 식별자

우선 이름: Cycleaneonine
IUPAC: 9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol
현지명: 사이클아네오닌
영어명: cycleaneonine
분자식: C38H42N2O6
분자량: 622.76

이름 및 동의어

Cycleaneonine116520-07-19,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol4,6:9,12:21,24-Trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol, 2,3,8,13,13a,14,15,16,25,25a-decahydro-18,19,30-trimethoxy-1,14-dimethyl-9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.218,21.18,12.027,31.016,35)heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-olRefChem:1291842,3,8,13,13a,14,15,16,25,25a-Decahydro-18,19,30-trimethoxy-1,14-dimethyl-4,6:9,12:21,24-trietheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-ol사이클아네오닌4,6:9,12:21,24-Trietheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-5-ol, 2,3,8,13,13a,14,15,16,25,25a-decahydro-18,19,30-trimethoxy-1,14-dimethyl-, (13aS,25aS)- (9CI)

데이터베이스 식별자

CAS: 116520-07-1

물성

구조 계산 물성

XLogP: 6.3
극성 표면적: 72.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 3
무거운 원자 수: 46
형식 전하: 0
복잡도: 971

물리화학적 성질

끓는 점: 698.9 · 698.9±55.0 °C(Predicted)
밀도: 1.19 · 1.190±0.06 g/cm3(Predicted)
산도 계수 (pKa): 8.92 · 8.92±0.20(Predicted)

화합물 노트

불러오는 중…