기본 정보
- CAS
76296-71-4- 표준 SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
OJCPWEBMROBPTK-GTCMQMDYSA-N- 분자식
- C39H62O12
- 평균 분자량
- 722.9 g/mol
- 단동위원소 질량
- 722.42412741
개요
Polyphyllin C has been reported in Tacca chantrieri and Paris polyphylla with data available.
이름 및 식별자
- 우선 이름
- Polyphillin C
- IUPAC
- (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
- 영어명
- Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran] alpha-D-glucopyranoside deriv.
- 분자식
- C39H62O12
- 분자량
- 722.9
이름 및 동의어
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol(2S,3R,4R,5R,6S)-2-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-((1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-16-yl)oxyoxan-4-yl)oxy-6-methyloxane-3,4,5-triolRefChem:92982576296-71-4CHEMBL395646orb1684303TN2093AKOS040760643HY-W019829OP59478DA-58048CS-0031620
이름 더 보기
Polyphillin CProsapogenin A of gracillinβ-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl 3-O-(6-deoxy-α-L-mannopyranosyl)-Spiro[8H-phth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran] alpha-D-glucopyranoside deriv.
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-4-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triolSpiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran] alpha-D-glucopyranoside deriv.
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 177 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 51
- 형식 전하
- 0
- 복잡도
- 1,310
물리화학적 성질
- 녹는점
- 189 · 189-192℃
- 끓는 점
- 849.1 · 849.1±65.0 °C(Predicted)
- 밀도
- 1.34 · 1.34
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 12.7 · 12.70±0.70(Predicted)
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