(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione

C22H36N2O5 — CID 58311242

IUPAC(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione
SMILESC[C@H]1CCCOC(=O)NCCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C22H36N2O5/c1-14-7-6-10-29-21(28)23-9-5-4-8-15(13-25)11-17(26)19-18-16(22(18,2)3)12-24(19)20(14)27/h14-16,18-19,25H,4-13H2,1-3H3,(H,23,28)/t14-,15+,16-,18-,19+/m0/s1
InChIKeyFAHKAMXLKHGBJF-JZFYCYHFSA-N
MW408.54 g/mol
LogP2.36
Rot. Bonds1

About (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione

(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione (PubChem CID 58311242) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione.

Molecular Properties

Compound Name(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione
PubChem CID58311242
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Name(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione
SMILESC[C@H]1CCCOC(=O)NCCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C22H36N2O5/c1-14-7-6-10-29-21(28)23-9-5-4-8-15(13-25)11-17(26)19-18-16(22(18,2)3)12-24(19)20(14)27/h14-16,18-19,25H,4-13H2,1-3H3,(H,23,28)/t14-,15+,16-,18-,19+/m0/s1
InChIKeyFAHKAMXLKHGBJF-JZFYCYHFSA-N
XLogP2.36
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione with MolForge

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Related Compounds

tert-butyl N-[(3S,14S,17S,18R,20S)-14-(hydroxymethyl)-19,19-dimethyl-2,8,16-trioxo-7-oxa-1,9,15-triazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
CID 57846448
tert-butyl N-[(3S,14S,17S,18R,20S)-14-(hydroxymethyl)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
CID 57846517
tert-butyl N-[(3S,13S,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-3-yl]carbamate
CID 57846690
tert-butyl N-[(3S,14S,17S,18R)-14-(hydroxymethyl)-4,4,19,19-tetramethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-3-yl]carbamate
CID 57846719
(3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
CID 58311071
(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carbaldehyde
CID 58311072
(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
CID 58311220
2-hydroxy-2-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]acetamide
CID 58311249
methyl (3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,8,16-trioxo-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-14-carboxylate
CID 58311256
2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
CID 58311263
methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate
CID 58311275
(3S,13R,16S,17R,19S)-13-(hydroxymethyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311347

Frequently Asked Questions

What is the IUPAC name of (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione?
The IUPAC name of (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione (CID 58311242) is (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione.
What is the SMILES notation for (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione?
The canonical SMILES for (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione is C[C@H]1CCCOC(=O)NCCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione?
The InChIKey is FAHKAMXLKHGBJF-JZFYCYHFSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-14-7-6-10-29-21(28)23-9-5-4-8-15(13-25)11-17(26)19-18-16(22(18,2)3)12-24(19)20(14)27/h14-16,18-19,25H,4-13H2,1-3H3,(H,23,28)/t14-,15+,16-,18-,19+/m0/s1.
What are the key properties of (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione?
(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione has a molecular weight of 408.54 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione is sourced from PubChem (CID 58311242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).