13-epicyllenin A

C20H30O5 — CID 44254085

IUPAC—
SMILESC[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)C[C@H](OC5)O)C)(C(=O)O2)C
InChIInChI=1S/C20H30O5/c1-12-9-13-15-17(2,16(22)24-13)5-4-6-18(15,3)20(12)8-7-19(25-20)10-14(21)23-11-19/h12-15,21H,4-11H2,1-3H3/t12-,13-,14+,15+,17+,18+,19+,20-/m1/s1
InChIKeyIACFKHAQKGTVTR-DEEWQJAJSA-N
MW350.40 g/mol
LogP2.70
Rot. Bonds

About 13-epicyllenin A

13-epicyllenin A (PubChem CID 44254085) has the molecular formula C20H30O5 and a molecular weight of 350.40 g/mol.

Molecular Properties

Compound Name13-epicyllenin A
PubChem CID44254085
Molecular FormulaC20H30O5
Molecular Weight350.40 g/mol
Exact Mass350.21
IUPAC Name—
SMILESC[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)C[C@H](OC5)O)C)(C(=O)O2)C
InChIInChI=1S/C20H30O5/c1-12-9-13-15-17(2,16(22)24-13)5-4-6-18(15,3)20(12)8-7-19(25-20)10-14(21)23-11-19/h12-15,21H,4-11H2,1-3H3/t12-,13-,14+,15+,17+,18+,19+,20-/m1/s1
InChIKeyIACFKHAQKGTVTR-DEEWQJAJSA-N
XLogP2.70
TPSA65.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity621

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

13,15-diepicyllenin A
CID 46883140
Taraxacolide 1-O-b-D-glucopyranoside
CID 131751813
NCGC00347826-02_C22H34O6_2-Hydroxy-2'',5'',5'',8a''-tetramethyl-5-oxododecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-4''-yl acetate
CID 51136443
CID 46883182
CID 46883182
4-[(1R,4S,8S,9R,10R,12R)-9-hydroxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]butanoic acid
CID 46883326
CID 71579374
CID 71579374
CID 46883138
CID 46883138
CID 46883183
CID 46883183
[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-5,8-dihydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate
CID 10958353
Marrulibacetal
CID 44254084
Leucasperol (A/B)
CID 44583853
CID 44584130
CID 44584130

Frequently Asked Questions

What is the IUPAC name of 13-epicyllenin A?
The IUPAC name of 13-epicyllenin A (CID 44254085) is not available.
What is the SMILES notation for 13-epicyllenin A?
The canonical SMILES for 13-epicyllenin A is C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)C[C@H](OC5)O)C)(C(=O)O2)C.
What is the InChIKey of 13-epicyllenin A?
The InChIKey is IACFKHAQKGTVTR-DEEWQJAJSA-N. The full InChI is InChI=1S/C20H30O5/c1-12-9-13-15-17(2,16(22)24-13)5-4-6-18(15,3)20(12)8-7-19(25-20)10-14(21)23-11-19/h12-15,21H,4-11H2,1-3H3/t12-,13-,14+,15+,17+,18+,19+,20-/m1/s1.
What are the key properties of 13-epicyllenin A?
13-epicyllenin A has a molecular weight of 350.40 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-epicyllenin A is sourced from PubChem (CID 44254085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).