16-Dehydropregnenolone - Moligand™,≥98% , CAS No.1162-53-4

CAS: 1162-53-4 Cat. No.: D302255 분자식: C₂₁H₃₀O₂ 분자량: 314.47

등급 & 순도 Moligand™, ≥98%

Synonyms

UNII-VFQ03H211O | (6Z)-6-Octadecenoic acid | 16-Dehydropregnenolone | NCGC00325004-01 | Pregna-5,16-dien-20-one, 3.beta.-hydroxy- | Pregna-5,16-dien-20-one, 3-hydroxy-, (3b)- | (-)-Pregnadienolone | 16,17-Didehydropregnenolone | 16-Dehydropregnolone | A80

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Pregnenolone impurity 1 is an impurity of Pregnenolone.

사양

동의어

UNII-VFQ03H211O | (6Z)-6-Octadecenoic acid | 16-Dehydropregnenolone | NCGC00325004-01 | Pregna-5,16-dien-20-one, 3.beta.-hydroxy- | Pregna-5,16-dien-20-one, 3-hydroxy-, (3b)- | (-)-Pregnadienolone | 16,17-Didehydropregnenolone | 16-Dehydropregnolone | A80

사양 및 순도

Moligand™,≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥98%

이름과 식별자

정식 스마일

CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

IUPAC Name

1-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

InChIKey

YLFRRPUBVUAHSR-RRPFGEQOSA-N

INCHI

1S/C21H30O2/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/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1

이성체 SMILES

CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

분자량

314.47

Reaxy-Rn

2060240

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2060240&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Steroids and steroid derivatives
      • Subclass Oxosteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 20-oxosteroids
• Alternative Parents: Androgens and derivatives 3-beta-hydroxysteroids 3-beta-hydroxy delta-5-steroids Delta-5-steroids Secondary alcohols Ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 20-oxosteroid - Androgen-skeleton - Androstane-skeleton - 3-hydroxy-delta-5-steroid - 3-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - 3-beta-hydroxysteroid - Delta-5-steroid - Cyclic alcohol - Ketone - Secondary alcohol - Alcohol - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aliphatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.
• External Descriptors: C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 314.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 314.225 Da
• Monoisotopic Mass: 314.225 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 601.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1