엘타놀론

Pregnanolone

HCID 31402CAS 128-20-1

기본 정보

표준 SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-YZRLXODZSA-N
분자식: C21H34O2
평균 분자량: 318.5 g/mol
단동위원소 질량: 318.25588033

개요

3alpha-hydroxy-5beta-pregnan-20-one is the 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as a sedative, an intravenous anaesthetic and a human metabolite. It is a 3alpha-hydroxy steroid and a 3-hydroxy-5beta-pregnan-20-one.

이름 및 식별자

우선 이름: Pregnanolone
IUPAC: 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
현지명: 엘타놀론
영어명: Eltanolone
분자식: C21H34O2
분자량: 318.49

이름 및 동의어

PregnanoloneELTANOLONE128-20-13alpha-Hydroxy-5beta-pregnan-20-oneEltanolonaPregnan-3alpha-ol-20-oneEltanolonumDTXSID1046342Pregnan-20-one, 3-hydroxy-, (3alpha,5beta)-(3alpha,5beta)-3-hydroxypregnan-20-oneBXO86P3XXWKabi 2213

이름 더 보기

엘타놀론5β-Pregnan-3α-ol-20-oneSKF 6455Kabi2213NSC 82867Pregnanolone IIEPIPREGNANOLONE

Kabi-2213SKF-6455NSC-82867Allopregnan-3 beta-ol-20-one1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone3 Hydroxypregnan 20 onePregnan 3alpha ol 20 one3 alpha, 5 beta-Tetrahydroprogesterone

데이터베이스 식별자

CAS: 128-20-1
PubChem CID: 31402
DTXSID: DTXSID1046342
ChEMBL: CHEMBL210952
ChEBI: CHEBI:1712
UNII: BXO86P3XXW
EC Number: 634-188-6
Nikkaji: J6.567F

물성

구조 계산 물성

XLogP: 4.9
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 23
형식 전하: 0
복잡도: 500

실험 및 물리화학적 성질

LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 149 °C · 149°C
끓는 점: 397.64 °C · 397.64°C (rough estimate)
밀도: 1.0234 · 1.0234 (rough estimate)
굴절률: 1.5344 · 1.5344 (estimate)
저장 조건: Store at RT
용해도: 클로로포름(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 15.12 · 15.12±0.70(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
생물학적 소스: synthetic (organic)
수용성: 8 mg/L · 8mg/L(상온)
InChI: 1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3
InChIKey: AURFZBICLPNKBZ-UHFFFAOYSA-N
SMILES: [H]C12CCC3C4CCC(C(C)=O)C4(C)CCC3C1(C)CC[C@H](O)C2
NIST: 3 Alpha-hydroxy-5beta-pregnan-20-one · 3Alpha-hydroxy-5beta-pregnan-20-one(128-20-1)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesCarc. 2 (100%)

안전 데이터

wgk: 3
rtecs: TU4384000
독성: LD50 in mice, rats (mg/kg): 66 ± 10, 27.5 ± 2.4 i.v. (Gyermek)
risk_code: 40
hazard_code: Xn
safety_code: 22-36
Hazard Classifications: Carc. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

Agents capable of inducing a total or partial loss of sensation, especially tactile sensation and pain. They may act to induce general ANESTHESIA, in which an unconscious state is achieved, or may act locally to induce numbness or lack of sensation at a targeted site.