(1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione

C16H23NO4 — CID 135024468

IUPAC(1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione
SMILESCC1CC(=O)[C@]23CCCN(O)[C@@H]4CC[C@]2(O4)C(=O)C[C@@H]3C1
InChIInChI=1S/C16H23NO4/c1-10-7-11-9-13(19)16-5-3-14(21-16)17(20)6-2-4-15(11,16)12(18)8-10/h10-11,14,20H,2-9H2,1H3/t10?,11-,14-,15+,16-/m0/s1
InChIKeyPKOSXQDNEYPWGG-FRZPUMQYSA-N
MW293.36 g/mol
LogP1.92
Rot. Bonds

About (1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione

(1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione (PubChem CID 135024468) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione.

Molecular Properties

Compound Name(1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione
PubChem CID135024468
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione
SMILESCC1CC(=O)[C@]23CCCN(O)[C@@H]4CC[C@]2(O4)C(=O)C[C@@H]3C1
InChIInChI=1S/C16H23NO4/c1-10-7-11-9-13(19)16-5-3-14(21-16)17(20)6-2-4-15(11,16)12(18)8-10/h10-11,14,20H,2-9H2,1H3/t10?,11-,14-,15+,16-/m0/s1
InChIKeyPKOSXQDNEYPWGG-FRZPUMQYSA-N
XLogP1.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione?
The IUPAC name of (1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione (CID 135024468) is (1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione.
What is the SMILES notation for (1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione?
The canonical SMILES for (1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione is CC1CC(=O)[C@]23CCCN(O)[C@@H]4CC[C@]2(O4)C(=O)C[C@@H]3C1.
What is the InChIKey of (1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione?
The InChIKey is PKOSXQDNEYPWGG-FRZPUMQYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10-7-11-9-13(19)16-5-3-14(21-16)17(20)6-2-4-15(11,16)12(18)8-10/h10-11,14,20H,2-9H2,1H3/t10?,11-,14-,15+,16-/m0/s1.
What are the key properties of (1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione?
(1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione has a molecular weight of 293.36 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione is sourced from PubChem (CID 135024468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).