(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione

C24H41NO3 — CID 58311220

IUPAC(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
SMILESC[C@H]1CCCCCCCCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C24H41NO3/c1-17-12-10-8-6-4-5-7-9-11-13-18(16-26)14-20(27)22-21-19(24(21,2)3)15-25(22)23(17)28/h17-19,21-22,26H,4-16H2,1-3H3/t17-,18+,19-,21-,22+/m0/s1
InChIKeyUPMRGSXMJNLSAC-HIHICTBBSA-N
MW391.60 g/mol
LogP4.59
Rot. Bonds1

About (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione

(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione (PubChem CID 58311220) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione.

Molecular Properties

Compound Name(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
PubChem CID58311220
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
SMILESC[C@H]1CCCCCCCCCC[C@@H](CO)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C24H41NO3/c1-17-12-10-8-6-4-5-7-9-11-13-18(16-26)14-20(27)22-21-19(24(21,2)3)15-25(22)23(17)28/h17-19,21-22,26H,4-16H2,1-3H3/t17-,18+,19-,21-,22+/m0/s1
InChIKeyUPMRGSXMJNLSAC-HIHICTBBSA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione with MolForge

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Related Compounds

(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
methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate
CID 58311124
(3S,8E,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicos-8-ene-2,16-dione
CID 58311157
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311162
(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
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
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
(3S,13R,16S,17R,19S)-13-(hydroxymethyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311347
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]acetonitrile
CID 58311348
ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311352
2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile
CID 58311376
2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile
CID 58311384

Frequently Asked Questions

What is the IUPAC name of (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
The IUPAC name of (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione (CID 58311220) is (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione.
What is the SMILES notation for (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
The canonical SMILES for (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione is C[C@H]1CCCCCCCCCC[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-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
The InChIKey is UPMRGSXMJNLSAC-HIHICTBBSA-N. The full InChI is InChI=1S/C24H41NO3/c1-17-12-10-8-6-4-5-7-9-11-13-18(16-26)14-20(27)22-21-19(24(21,2)3)15-25(22)23(17)28/h17-19,21-22,26H,4-16H2,1-3H3/t17-,18+,19-,21-,22+/m0/s1.
What are the key properties of (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione has a molecular weight of 391.60 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione is sourced from PubChem (CID 58311220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).