에티오콜라논

Etiocholanolone

HCID 5880CAS 53-42-9

기본 정보

표준 SMILES: C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-BNSUEQOYSA-N
분자식: C19H30O2
평균 분자량: 290.4 g/mol
단동위원소 질량: 290.2245802

개요

3alpha-hydroxy-5beta-androstan-17-one is an androstanoid that is 5beta-androstane substituted by an alpha-hydroxy group at position 3 and an oxo group at position 17. It is a metabolite of testosterone in mammals. It has a role as a mouse metabolite and a human metabolite. It is a 17-oxo steroid, a 3alpha-hydroxy steroid and an androstanoid. It derives from a hydride of a 5beta-androstane.

이름 및 식별자

우선 이름: Etiocholanolone
IUPAC: (3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
현지명: 에티오콜라논
영어명: Etiocholanone
분자식: C19H30O2
분자량: 290.44

이름 및 동의어

etiocholanolone53-42-95-IsoandrosteroneAetiocholanolone5beta-AndrosteroneEtiocholan-3alpha-ol-17-one3alpha-Hydroxy-5beta-androstan-17-one3alpha-Etiocholanolone3alpha-Hydroxyetiocholan-17-one5 beta Androsterone97CGB1M48IAndrostan-17-one, 3-hydroxy-, (3alpha,5beta)-

이름 더 보기

에티오콜라논5BETA-ANDROSTAN-3ALPHA-OL-17-ONEC043735β-AndrosteroETIOCHOLANONEETIOCHOLANOLON5β-Androsterone(5β)-Androsterone3α-Etiocholanolone

5beta-Androstan-17-one, 3alpha-hydroxy-DTXSID001018919NSC-50908(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-oneJ4.146GCHEBI:28195NSC509083-alpha-hydroxy-5-beta-androstan-17-one

데이터베이스 식별자

CAS: 53-42-9
PubChem CID: 5880
DTXSID: DTXSID001018919
ChEMBL: CHEMBL85799
ChEBI: CHEBI:28195
UNII: 97CGB1M48I
Nikkaji: J4.146G

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 21
형식 전하: 0
복잡도: 458

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

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

SpringerMaterials PropertiesChemical shift

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point152 - 154 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 148 · 148~150℃
끓는 점: 392.52 °C · 392.52°C (rough estimate)
밀도: 0.9731 · 0.9731 (rough estimate)
굴절률: 1.536 · 1.5360 (estimate)
인화점: 2 ℃ · 2℃
저장 조건: room temp
용해도: 100 mg/mL · DMSO: 100 mg/mL (344.31 mM)
물리적 상태: 고체
산도 계수 (pKa): 15.14 · 15.14±0.60(Predicted)
색상: White to off-white
수용성: 20.33 mg/L · 20.33mg/L(25℃)
BRN: 2217625 · 2217625
InChI: 1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
InChIKey: QGXBDMJGAMFCBF-BNSUEQOYSA-N
SMILES: C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
NIST: -17 · Androstan-17-one, 3-hydroxy-, (3«alpha»,5«beta»)-(53-42-9)

안전 및 규제

안전 데이터

wgk: 3
ridadr: UN 1648 3 / PGII
risk_code: 11-20/21/22-36
hazard_code: F,Xn
safety_code: 16-36/37
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

약리 정보

Metabolism/MetabolitesEtiocholanolone has known human metabolites that include Etiocholanolone glucuronide.

Cellular LocationsEndoplasmic reticulum

Metabolite PathwaysAndrostenedione Metabolism

응용 분야

용도5β-Androsterone is a metabolite of Testosterone (T155000). β-Androsterone is a stereoisomer of Androsterone (A637535). 5β-Androsterone showed a weak estrogenic action.

상·하류 제품 정보

하류 제품

3-베타-하이드록시-5-알파-안드로스텐-17-온 에티오콜라놀론아세테이트

공급사42 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

盐城通铭生物科技有限公司15195160625 · [email protected]

上海纽雀客生物科技有限公司13916276291 · [email protected]

上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]

추가 설명

정의ChEBI: An androstanoid that is 5beta-androstane substituted by an alpha-hydroxy group at position 3 and an oxo group at position 17. It is a metabolite of testosterone in mammals.

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