(1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one

C22H33NO5 — CID 90655424

IUPAC(1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one
SMILESCC[C@@H]1[C@H]2OC(=O)[C@](C)(O)[C@H]2[C@]23CC[C@@H]([C@@H]4C[C@@H](C)C(=O)O4)N2CCCC[C@@H]13
InChIInChI=1S/C22H33NO5/c1-4-13-14-7-5-6-10-23-15(16-11-12(2)19(24)27-16)8-9-22(14,23)18-17(13)28-20(25)21(18,3)26/h12-18,26H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+,21-,22-/m1/s1
InChIKeySVSUKQDSRBZWNP-ORTICVPISA-N
MW391.51 g/mol
LogP2.27
Rot. Bonds2

About (1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one

(1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one (PubChem CID 90655424) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one.

Molecular Properties

Compound Name(1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one
PubChem CID90655424
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one
SMILESCC[C@@H]1[C@H]2OC(=O)[C@](C)(O)[C@H]2[C@]23CC[C@@H]([C@@H]4C[C@@H](C)C(=O)O4)N2CCCC[C@@H]13
InChIInChI=1S/C22H33NO5/c1-4-13-14-7-5-6-10-23-15(16-11-12(2)19(24)27-16)8-9-22(14,23)18-17(13)28-20(25)21(18,3)26/h12-18,26H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+,21-,22-/m1/s1
InChIKeySVSUKQDSRBZWNP-ORTICVPISA-N
XLogP2.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one?
The IUPAC name of (1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one (CID 90655424) is (1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one.
What is the SMILES notation for (1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one?
The canonical SMILES for (1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one is CC[C@@H]1[C@H]2OC(=O)[C@](C)(O)[C@H]2[C@]23CC[C@@H]([C@@H]4C[C@@H](C)C(=O)O4)N2CCCC[C@@H]13.
What is the InChIKey of (1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one?
The InChIKey is SVSUKQDSRBZWNP-ORTICVPISA-N. The full InChI is InChI=1S/C22H33NO5/c1-4-13-14-7-5-6-10-23-15(16-11-12(2)19(24)27-16)8-9-22(14,23)18-17(13)28-20(25)21(18,3)26/h12-18,26H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+,21-,22-/m1/s1.
What are the key properties of (1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one?
(1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one has a molecular weight of 391.51 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,10S,11S,12R,15R,16S)-11-ethyl-15-hydroxy-15-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-13-oxa-5-azatetracyclo[8.6.0.01,5.012,16]hexadecan-14-one is sourced from PubChem (CID 90655424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).