CAS 167946-96-5 Org-21465 (HCID 9803583)

기본 정보

CAS: 167946-96-5
표준 SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: HQEJMKVZYCQIIH-JJLPOIBOSA-N
분자식: C27H43NO4
평균 분자량: 445.6 g/mol
단동위원소 질량: 445.31920886

개요

(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one is a corticosteroid hormone.

이름 및 식별자

우선 이름: Org-21465
IUPAC: (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
영어명: Pregnane-11,20-dione, 2-(2,2-dimethyl-4-morpholinyl)-3-hydroxy-, (2β,3α,5α)-
분자식: C27H43NO4
분자량: 445.64

이름 및 동의어

Org-21465Org 21465RefChem:928271167946-96-5(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-oneHQEJMKVZYCQIIH-JJLPOIBOSA-Norg21465orb1699752SCHEMBL8751035CHEMBL1790261CHEBI:230319

이름 더 보기

Pregnane-11,20-dione, 2-(2,2-dimethyl-4-morpholinyl)-3-hydroxy-, (2β,3α,5α)-

DTXSID801151765AKOS040749088CS-0027017T28259(2beta,3alpha,5alpha)-3-hydroxy-2-(2,2-dimethyl-4-morpholinyl)pregnane-11,20-dione(2beta,3alpha,5alpha)-3-hydroxy-2-(2,2-dimethylmorpholin-4-yl)pregnane-11,20-dione(2I(2),3I+/-,5I+/-)-2-(2,2-Dimethyl-4-morpholinyl)-3-hydroxypregnane-11,20-dione2beta-(2,2-Dimethylmorpholin-4-yl)-3alpha-hydroxy-5alpha-pregnane-11,20-dione

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 32
형식 전하: 0
복잡도: 795

물리화학적 성질

끓는 점: 558.7 · 558.7±50.0 °C(Predicted)
밀도: 1.115 · 1.115±0.06 g/cm3(Predicted)
산도 계수 (pKa): 14.82 · 14.82±0.70(Predicted)

화학 및 산업

공급사3 곳

上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]

上海陶术生物科技股份有限公司13564774135 · [email protected]

TargetMol中国（陶术生物）15002134094 · [email protected]

화합물 노트

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Org-21465