(1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate

C17H27NO4 — CID 139041135

IUPAC(1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate
SMILESCN1CCC[C@]23C(=O)C[C@@H]4C[C@H]2CC(=O)[C@@]3(C[C@@H](O)C1)C4.O
InChIInChI=1S/C17H25NO3.H2O/c1-18-4-2-3-17-12-5-11(6-15(17)21)8-16(17,14(20)7-12)9-13(19)10-18;/h11-13,19H,2-10H2,1H3;1H2/t11-,12-,13+,16-,17+;/m0./s1
InChIKeyHHEUGNWIYUHSKW-SATWDJJJSA-N
MW309.41 g/mol
LogP0.58
Rot. Bonds

About (1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate

(1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate (PubChem CID 139041135) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate.

Molecular Properties

Compound Name(1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate
PubChem CID139041135
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate
SMILESCN1CCC[C@]23C(=O)C[C@@H]4C[C@H]2CC(=O)[C@@]3(C[C@@H](O)C1)C4.O
InChIInChI=1S/C17H25NO3.H2O/c1-18-4-2-3-17-12-5-11(6-15(17)21)8-16(17,14(20)7-12)9-13(19)10-18;/h11-13,19H,2-10H2,1H3;1H2/t11-,12-,13+,16-,17+;/m0./s1
InChIKeyHHEUGNWIYUHSKW-SATWDJJJSA-N
XLogP0.58
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate?
The IUPAC name of (1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate (CID 139041135) is (1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate.
What is the SMILES notation for (1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate?
The canonical SMILES for (1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate is CN1CCC[C@]23C(=O)C[C@@H]4C[C@H]2CC(=O)[C@@]3(C[C@@H](O)C1)C4.O.
What is the InChIKey of (1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate?
The InChIKey is HHEUGNWIYUHSKW-SATWDJJJSA-N. The full InChI is InChI=1S/C17H25NO3.H2O/c1-18-4-2-3-17-12-5-11(6-15(17)21)8-16(17,14(20)7-12)9-13(19)10-18;/h11-13,19H,2-10H2,1H3;1H2/t11-,12-,13+,16-,17+;/m0./s1.
What are the key properties of (1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate?
(1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate has a molecular weight of 309.41 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,9S,12R,14S)-3-hydroxy-5-methyl-5-azatetracyclo[10.4.1.01,9.09,14]heptadecane-10,16-dione;hydrate is sourced from PubChem (CID 139041135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).