Daphmacropodine
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기본 정보
- CAS
39729-21-0- 표준 SMILES
CC(=O)OC1CCC2(C)OC(O)C1(C)C2CCC12C3C(C(C)C)CCC1(C)C1CCC4(CCCC42)N3C1- InChIKey
QCDMEBFUPVLRNE-UHFFFAOYSA-N- 분자식
- C32H51NO4
- 평균 분자량
- 513.8 g/mol
- 단동위원소 질량
- 513.38180911
개요
Daphmacropodine has been reported in Daphniphyllum oldhamii, Daphniphyllum pentandrum, and Daphniphyllum macropodum with data available.
이름 및 식별자
- 우선 이름
- Daphmacropodine
- IUPAC
- [7-hydroxy-1,5-dimethyl-8-[2-(1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl)ethyl]-6-oxabicyclo[3.2.1]octan-2-yl] acetate
- 영어명
- Daphmacropodine
- 분자식
- C32H51NO4
- 분자량
- 513.76
이름 및 동의어
Daphmacropodine39729-21-0PBA72921MFCD20274581[7-hydroxy-1,5-dimethyl-8-[2-[(3S,7R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]ethyl]-6-oxabicyclo[3.2.1]octan-2-yl] acetate[7-hydroxy-1,5-dimethyl-8-[2-(1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl)ethyl]-6-oxabicyclo[3.2.1]octan-2-yl] acetate[7-hydroxy-1,5-dimethyl-8-[2-[(3S,7R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.0^{2,13.0^{3,7.0^{7,12]hexadecan-2-yl]ethyl]-6-oxabicyclo[3.2.1]octan-2-yl] acetate[7-hydroxy-8-[2-(14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl)ethyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-2-yl] acetate(1S,2S,5S,7R,8R)-7-Hydroxy-8-{2-[(1S,2R,3S,7R,10S,13S,14R)-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0sup2,13sup.0sup3,7sup.0sup7,12sup]hexadec-2-yl]ethyl}-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-2-ylacetate6-Oxabicyclo[3.2.1]octane-2,7-diol, 1,5-dimethyl-8-[2-[(3aR,4S,4aS,5R,8S,8aR,8bS,10S)-octahydro-8-methyl-5-(1-methylethyl)-4,8,3a-[1,2,4]butanetriylcyclopent[b]indol-8a(4aH)-yl]ethyl]-, 2-acetate, (1R,2R,5R,7R,8S)-
데이터베이스 식별자
- CAS
물성
구조 계산 물성보충 중
- XLogP
- 6.1
- 극성 표면적
- 59 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 984
물리화학적 성질
- 녹는점
- 214 · 214-215 °C
- 끓는 점
- 573.2 · 573.2±40.0 °C(Predicted)
- 밀도
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 12.93 · 12.93±0.70(Predicted)
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