dammarenediol II
기본 정보
- CAS
14351-29-2- 표준 SMILES
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C- InChIKey
NLHQJXWYMZLQJY-TXNIMPHESA-N- 분자식
- C30H52O2
- 평균 분자량
- 444.7 g/mol
- 단동위원소 질량
- 444.3967309
개요
Dammarenediol-II is a tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions. It has a role as a metabolite. It is a tertiary alcohol, a tetracyclic triterpenoid and a secondary alcohol. It derives from a hydride of a dammarane.
이름 및 식별자
- 우선 이름
- dammarenediol II
- IUPAC
- (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
- 영어명
- dammarenediol
- 분자식
- C30H52O2
- 분자량
- 444.73
이름 및 동의어
Dammarenediol IIdammarenediol-IIDammar-24-ene-3beta,20-diol(20S)-dammar-24-ene-3beta,20-diol(3beta)-dammar-24-ene-3,20-diolCHEBI:62416(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,5R,8R,9R,10R,13R,14R,17S)-17-((2S)-2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-olRefChem:130852(20S)-dammarenedioldammar-24-ene-20(SS),3beta-diol3beta-glucodammar-24-ene-3,20-diol
이름 더 보기
dammarenediol5α-Dammar-24-ene-3β,20-diolDammar-24-ene-3,20-diol,(3b)-"(3b)-Dammar-24-ene-3,20-diol"Dammar-24-ene-3,20-diol, (3β)-(20S)-5α-Dammara-24-ene-3β,20-diol
3beta-Dammar-24-ene-3,20-diol8-methyl-18-nor-lanost-24-en-3beta,20-diol8-methyl-18-nor-lanost-24-ene-3beta,20-diolC30H52O2CHEMBL478945orb1680798SCHEMBL6702114HY-N3677
물성
구조 계산 물성
- XLogP
- 8.5
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 750
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 130 · 130-133 °C
- 끓는 점
- 529.4 · 529.4±23.0 °C(Predicted)
- 밀도
- 0.993 · 0.993±0.06 g/cm3(Predicted)
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 15.06 · 15.06±0.29(Predicted)
- 색상
- White to off-white
화학 및 산업
추가 설명
정의ChEBI: A tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions.
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