16-데하이드로프로게스테론

Pregna-4,16-diene-3,20-dione

HCID 101964CAS 1096-38-4

기본 정보

표준 SMILES: CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VRRHHTISESGZFN-RKFFNLMFSA-N
분자식: C21H28O2
평균 분자량: 312.4 g/mol
단동위원소 질량: 312.20893014

개요

16,17-didehydroprogesterone is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and an enone. It is functionally related to a progesterone.

이름 및 식별자

우선 이름: Pregna-4,16-diene-3,20-dione
IUPAC: (8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
현지명: 16-데하이드로프로게스테론
영어명: 16-Dehydroprogesterone
분자식: C21H28O2
분자량: 312.45

이름 및 동의어

16-Dehydroprogesterone1096-38-4Pregna-4,16-diene-3,20-dione16,17-Didehydroprogesterone3,20-Dioxopregna-4,16-dieneJU0YQ9DZ2ONSC-11037NSC-9785Delta(4,16)-pregnadiene-3,20-dioneCHEBI:18204DTXSID10862535RefChem:78965

이름 더 보기

16-데하이드로프로게스테론C03207ZK-4752016-delta Progesterone4,16-PREGNADIEN-3,20-DIONE17-Acetylandrosta-4,16-diene-3-one

delta(16)-ProgesteroneDTXCID801333848214-142-8.DELTA.16-Progesterone(8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-oneNSC 110374,16-Pregnadiene-3,20-dione16-?Dehydroprogesterone

데이터베이스 식별자

CAS: 1096-38-4
PubChem CID: 101964
DTXSID: DTXSID10862535
ChEBI: CHEBI:18204
UNII: JU0YQ9DZ2O
EC Number: 214-142-8
Nikkaji: J127.974B

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 23
형식 전하: 0
복잡도: 640

실험 및 물리화학적 성질

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

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point185 - 187 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 185 · 185-187 °C(lit.)
끓는 점: 461 · 461.0±45.0 °C(Predicted)
밀도: 1.1 · 1.10±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름 (약간 용해됨), DMSO(약간 용해됨,초음파 처리), 메탄올 (약간 용해됨)
물리적 상태: 고체
색상: 황백색에서 연한 노란색
InChI: InChI=1S/C21H28O2/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/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
InChIKey: VRRHHTISESGZFN-RKFFNLMFSA-N
SMILES: C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(C(=O)C)=CC3)CC2

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 25-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32360

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

안전 데이터

wgk: 3
risk_code: 20/21/22-40
hazard_code: Xn
safety_code: 22-36

화학 및 산업

약리 정보

Cellular LocationsExtracellular

응용 분야 · 1건

용도16-Dehydroprogesterone is used in the direct organocatalytic stereoselective transfer hydrogenation of conjugated olefins of steroids. 16-Dehydroprogesterone is a form of Progesterone (P755900), a steroid hormone produced by the corpus luteum that induces maturation and secretory activity of the uterine endothelium; suppresses ovulation. Progesterone is implicated in the etiology of breast cancer.

상·하류 제품 정보

상류 원료

프로게스테론 16-알로프레그넨-3베타-올-20-원

하류 제품

프레그네디온

공급사50 곳

Shanghai Biolang Biotechnology Co., Ltd.+86-15970428662 +86-13397199602 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

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

上海腾准生物科技有限公司19821570922 · [email protected]

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

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