메틸3-옥소-4-안드로스텐-17베타-카르복실레이트

Methyl (17beta)-3-oxoandrost-4-ene-17-carboxylate

HCID 165014CAS 2681-55-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XWFWMYFLNHTEBF-YFWFAHHUSA-N
분자식: C21H30O3
평균 분자량: 330.5 g/mol
단동위원소 질량: 330.21949482

이름 및 식별자

우선 이름: Methyl (17beta)-3-oxoandrost-4-ene-17-carboxylate
IUPAC: methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
현지명: 메틸3-옥소-4-안드로스텐-17베타-카르복실레이트
영어명: Methyl 3-oxo-4-androstene-17beta-carboxylate
분자식: C21H30O3
분자량: 330.47

이름 및 동의어

2681-55-2Androst-4-ene-17-carboxylic acid, 3-oxo-, methyl ester, (17beta)-RefChem:1089164Methyl (17beta)-3-oxoandrost-4-ene-17-carboxylate608-002-9Methyl 3-oxo-4-androstene-17beta-carboxylateDutasteride Impurity 31methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylateMethyl-3-oxo-4-androstene-17beta-carboxylateCHEMBL3349078MFCD00200877(8S,9S,10R,13S,14S,17S)-methyl 10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

이름 더 보기

메틸3-옥소-4-안드로스텐-17베타-카르복실레이트Impurities in Apterex 37Finasteride intermediate(F4)Methyl 3-Oxo-4-Androsten-17β-CarboxylateMethyl-3-xox-4-androsten-17β-carboxylateMethyl-3-oxo-4-androsten-17b-carboxylateMethyl3-oxoandrost-4-ene-17β-carboxylateMethyl 3-oxo-4-androstene-17β-carboxylateMETHYL 4-ANDROSTEN-3-ONE-17BETA-CARBOXYLINATEMethyl-3-Oxo-4-androstene-17β-carboxylate (F4)

methyl 3-oxo-4-androstene-17|A-carboxylateMethyl 3-oxoandrost-4-ene-17-carboxylateMethyl 3-Oxo-4-Androsten-17-Carboxylatemethyl 4-androsten-3-one-17beta-carboxylateCHEMBL309590SCHEMBL7614985DTXSID50949612XWFWMYFLNHTEBF-YFWFAHHUSA-N

데이터베이스 식별자

CAS: 2681-55-2
PubChem CID: 165014
DTXSID: DTXSID50949612
ChEMBL: CHEMBL3349078
EC Number: 608-002-9
Nikkaji: J370.625G

물성

구조 계산 물성

XLogP: 4
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 24
형식 전하: 0
복잡도: 606

물리화학적 성질

녹는점: 130 · 130-131 °C
끓는 점: 441.8 · 441.8±45.0 °C(Predicted)
밀도: 1.12 · 1.12±0.1 g/cm3(Predicted)
InChI: InChI=1/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/s3
InChIKey: XWFWMYFLNHTEBF-SSLHSUNYNA-N
SMILES: C[C@]12CC[C@]3([H])[C@]4(CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@@H]2C(=O)OC)C |&1:1,4,6,15,17,21,r|