13,15-diepicyllenin A

C20H30O5 — CID 46883140

IUPAC—
SMILESC[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]12CC[C@]1(CO[C@@H](O)C1)O2
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-VUKVDKESSA-N
MW350.46 g/mol
LogP2.79
Rot. Bonds

About 13,15-diepicyllenin A

13,15-diepicyllenin A (PubChem CID 46883140) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol.

Molecular Properties

Compound Name13,15-diepicyllenin A
PubChem CID46883140
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name—
SMILESC[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]12CC[C@]1(CO[C@@H](O)C1)O2
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-VUKVDKESSA-N
XLogP2.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13,15-diepicyllenin A?
The IUPAC name of 13,15-diepicyllenin A (CID 46883140) is not available.
What is the SMILES notation for 13,15-diepicyllenin A?
The canonical SMILES for 13,15-diepicyllenin A is C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]12CC[C@]1(CO[C@@H](O)C1)O2.
What is the InChIKey of 13,15-diepicyllenin A?
The InChIKey is IACFKHAQKGTVTR-VUKVDKESSA-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 13,15-diepicyllenin A?
13,15-diepicyllenin A has a molecular weight of 350.46 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,15-diepicyllenin A is sourced from PubChem (CID 46883140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).