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12-Deoxywithastramonolide , CAS No.60124-17-6

COA

Cas Number: 60124-17-6
Molecular Weight: 470.6
PubChem CID: 44576309

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Item Number

D334601

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SKU	Size	Availability	Price	Qty
D334601-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$385.90

Discover 12-Deoxywithastramonolide by Aladdin Scientific in for only $385.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	XD164984 \| CHEBI:183967 \| Baimantuoluoside C \| 27-Hydroxywithanolide B \| HY-N7195 \| MS-28703 \| 12-Deoxywithastramonolide \| 12-Deoxywithastramonolide, analytical standard \| AKOS040761398 \| DTXSID60659533 \| PD064883 \| (1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hyd
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Steroids and steroid derivatives
    - Subclass Steroid lactones

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Subclass	Steroid lactones
Intermediate Tree Nodes	Not available
Direct Parent	Withanolides and derivatives
Alternative Parents	Oxepanes Dihydropyranones Cyclohexenones Tertiary alcohols Enoate esters Lactones Cyclic alcohols and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Primary alcohols Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Withanolide-skeleton - Cyclohexenone - Dihydropyranone - Oxepane - Pyran - Cyclic alcohol - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Carboxylic acid ester - Ketone - Lactone - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxygen compound - Organic oxide - Organooxygen compound - Primary alcohol - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
INCHI	InChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3/t15-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1
InChIKey	AWVMHXZWAKRDGG-MEBIVHGNSA-N
Smiles	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)CO
Isomeric SMILES	CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)CO
Molecular Weight	470.6
Reaxy-Rn	38448738
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38448738&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	470.600 g/mol
XLogP3	4.000
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	470.267 Da
Monoisotopic Mass	470.267 Da
Topological Polar Surface Area	96.400 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	999.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
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

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