Cas no 66873-31-2 (Withastramonolide)
Withastramonolide structure
Product Name:Withastramonolide
CAS No:66873-31-2
MF:C28H38O7
MW:486.59712934494
CID:2001078
PubChem ID:21607602
Update Time:2025-04-21
Withastramonolide Chemical and Physical Properties
Names and Identifiers
-
- Withastramonolide
- 66873-31-2
- Q27282976
- LGW57VCY6K
- UNII-LGW57VCY6K
- (1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-5,13-dihydroxy-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
- (1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-5,13-dihydroxy-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
- WITHASTRAMONOLIDE (CONSTITUENT OF ASHWAGANDHA ROOT)
-
- Inchi： 1S/C28H38O7/c1-13-10-19(34-25(32)15(13)12-29)14(2)16-7-8-17-22-18(11-21(31)26(16,17)3)27(4)20(30)6-5-9-28(27,33)24-23(22)35-24/h5-6,14,16-19,21-24,29,31,33H,7-12H2,1-4H3/t14-,16+,17-,18-,19+,21-,22-,23-,24-,26+,27-,28-/m0/s1
- InChI Key： ZYXVOZNURJLMFP-BNNRDBEOSA-N
- SMILES： O1[C@@H]2[C@]3(CC=CC([C@]3(C)[C@H]3C[C@@H]([C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3[C@H]12)O)=O)O
Computed Properties
- Exact Mass: 486.26175355g/mol
- Monoisotopic Mass: 486.26175355g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 35
- Rotatable Bond Count: 3
- Complexity: 1030
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 12
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.6
- Topological Polar Surface Area: 117?2
Withastramonolide Related Literature
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
-
2. An integrated microfluidic 3D tumor system for parallel and high-throughput chemotherapy evaluation?Dan Liu,Rui Hu,Zhongchao Huang,Meilin Sun,Kai Han Analyst, 2020,145, 6447-6455
-
Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
-
Ni-Na Sun,Fengli Qu,Xiaobing Zhang,Shufang Zhang,Jinmao You Analyst, 2015,140, 1827-1831
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Withanolides and derivatives
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Withanolides and derivatives
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