Androstenol

HCID 101989CAS 1153-51-1

기본 정보

표준 SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
InChIKey: KRVXMNNRSSQZJP-PHFHYRSDSA-N
분자식: C19H30O
평균 분자량: 274.4 g/mol
단동위원소 질량: 274.22966558

개요

5alpha-androst-16-en-3alpha-ol is a 3alpha-sterol. It has a role as a pheromone. It derives from a hydride of a 5alpha-androst-16-ene.

이름 및 식별자

우선 이름: Androstenol
IUPAC: (3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
영어명: 5alpha-Androst-16-en-3alpha-ol
분자식: C19H30O
분자량: 274.44

이름 및 동의어

Androstenol1153-51-15alpha-Androst-16-en-3alpha-ol16,17-ANDROSTENE-3-OL(3alpha,5alpha)-Androst-16-en-3-ol5.alpha.-Androst-16-en-3.alpha.-olAndrost-16-en-3-ol, (3.alpha.,5.alpha.)-(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-olAndrost-16-en-3-ol, (3alpha,5alpha)-EINECS 214-573-1NSC 71076NSC-71076

이름 더 보기

5α-Androst-16-en-3α-olOCCLESTEROLOxtersterol5α-Androstenolandrost-16-en-3-olAndrostenol (3-alpha)5a-androst-16-en-3a-ol16-(5α)androsten-3α-ol5a-Androsten-16-en-3a-ol

3alpha-Hydroxy-5alpha-androst-16-eneDTXSID2075394CHEBI:409333.ALPHA.-HYDROXY-5.ALPHA.-ANDROST-16-ENE(3.ALPHA.,5.ALPHA.)-ANDROST-16-EN-3-OL [MI](3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta(a)phenanthren-3-olRefChem:558050DTXCID7033365

데이터베이스 식별자

CAS: 1153-51-1、12041-97-3、7148-51-8
PubChem CID: 101989
DTXSID: DTXSID2075394
ChEMBL: CHEMBL142348
ChEBI: CHEBI:40933
UNII: 48K9VAM062
EC Number: 214-573-1、234-925-8
Nikkaji: J109.628A

물성

구조 계산 물성

XLogP: 5.3
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 20
형식 전하: 0
복잡도: 427

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C19 steroids (androgens) and derivatives [ST0202]

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point142.75 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 140 · 140-141 °C(lit.)
끓는 점: 374.1 · 374.1±42.0 °C(Predicted)
밀도: 1.037 · 1.037±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
용해도: 20 mg/ml,DMSO: · DMF: 20 mg/ml,DMSO: 10 mg/ml,Ethanol: 30 mg/ml
물리적 상태: 결정성 고체
산도 계수 (pKa): 14.84 · 14.84±0.60(Predicted)
냄새: 100 %에서 · 100.00%에서. 동물성 사향 천연
냄새 유형: 사향
생물학적 소스: synthetic (organic)
Merck: 13 · 13,644
InChI: 1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
InChIKey: KRVXMNNRSSQZJP-PHFHYRSDSA-N
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2
LogP: 6.03 · 6.030 (est)
EPA: -16 · Androst-16-en-3-ol, (3.alpha.,5.alpha.)- (1153-51-1)

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.

Not Classified

Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Other Safety InformationIMAP assessments - Androst-16-en-3-ol, (3.alpha.,5.alpha.)-: Environment tier I assessment

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
tsca: TSCA listed
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

General Manufacturing InformationAndrost-16-en-3-ol, (3.alpha.,5.alpha.)-: INACTIVE

응용 분야

용도5ALPHA-ANDROST-16-EN-3ALPHA-OL is an alcohol derivative and can be used as a pharmaceutical intermediate.

공급사47 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

成都翔才医药科技有限公司13683497877

杭州品高化工有限公司0571-87658025 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

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