(1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione

C18H25NO5 — CID 162976168

IUPAC(1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
SMILESC=C1C/C(=C\C)C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@]1(C)O)[C@H]23
InChIInChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,13-15,22H,2,5-10H2,1,3H3/b12-4+/t13-,14-,15-,18-/m1/s1
InChIKeyCKFXJHJHEXJESP-SDRHEMSVSA-N
MW335.40 g/mol
LogP1.19
Rot. Bonds

About (1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione

(1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione (PubChem CID 162976168) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione.

Molecular Properties

Compound Name(1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
PubChem CID162976168
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
SMILESC=C1C/C(=C\C)C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@]1(C)O)[C@H]23
InChIInChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,13-15,22H,2,5-10H2,1,3H3/b12-4+/t13-,14-,15-,18-/m1/s1
InChIKeyCKFXJHJHEXJESP-SDRHEMSVSA-N
XLogP1.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione?
The IUPAC name of (1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione (CID 162976168) is (1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione.
What is the SMILES notation for (1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione?
The canonical SMILES for (1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione is C=C1C/C(=C\C)C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@]1(C)O)[C@H]23.
What is the InChIKey of (1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione?
The InChIKey is CKFXJHJHEXJESP-SDRHEMSVSA-N. The full InChI is InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,13-15,22H,2,5-10H2,1,3H3/b12-4+/t13-,14-,15-,18-/m1/s1.
What are the key properties of (1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione?
(1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione has a molecular weight of 335.40 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,7R,11S,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione is sourced from PubChem (CID 162976168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).