tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate

C25H39NO4 — CID 46938876

IUPACtert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate
SMILESC[C@H]1CC[C@@H]2[C@@H](C[C@H]3C[C@]2(O)[C@@H]2CC(=O)[C@@H]4CCCC[C@H]4[C@H]32)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H39NO4/c1-14-9-10-18-20(26(14)23(28)30-24(2,3)4)11-15-13-25(18,29)19-12-21(27)16-7-5-6-8-17(16)22(15)19/h14-20,22,29H,5-13H2,1-4H3/t14-,15-,16+,17+,18+,19+,20+,22-,25+/m0/s1
InChIKeyDHNJVFNTESDSBX-PZQFAUBOSA-N
MW417.59 g/mol
LogP4.56
Rot. Bonds

About tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate

tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate (PubChem CID 46938876) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate
PubChem CID46938876
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Nametert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate
SMILESC[C@H]1CC[C@@H]2[C@@H](C[C@H]3C[C@]2(O)[C@@H]2CC(=O)[C@@H]4CCCC[C@H]4[C@H]32)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H39NO4/c1-14-9-10-18-20(26(14)23(28)30-24(2,3)4)11-15-13-25(18,29)19-12-21(27)16-7-5-6-8-17(16)22(15)19/h14-20,22,29H,5-13H2,1-4H3/t14-,15-,16+,17+,18+,19+,20+,22-,25+/m0/s1
InChIKeyDHNJVFNTESDSBX-PZQFAUBOSA-N
XLogP4.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,2S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate
CID 134943520
(1R,2R,3R,8S,11S,12R,13S,16R,18S)-12-hydroxy-16-methyl-17-(2,2,2-trifluoroacetyl)-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosan-9-one
CID 11774301
tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 139252605
tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
CID 104892473
tert-butyl 2-methyl-6-(2-oxocyclopentyl)piperidine-1-carboxylate
CID 116685241
tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate
CID 104892476
tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate
CID 134834960
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473102
tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
CID 102244937
tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate?
The IUPAC name of tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate (CID 46938876) is tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate is C[C@H]1CC[C@@H]2[C@@H](C[C@H]3C[C@]2(O)[C@@H]2CC(=O)[C@@H]4CCCC[C@H]4[C@H]32)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate?
The InChIKey is DHNJVFNTESDSBX-PZQFAUBOSA-N. The full InChI is InChI=1S/C25H39NO4/c1-14-9-10-18-20(26(14)23(28)30-24(2,3)4)11-15-13-25(18,29)19-12-21(27)16-7-5-6-8-17(16)22(15)19/h14-20,22,29H,5-13H2,1-4H3/t14-,15-,16+,17+,18+,19+,20+,22-,25+/m0/s1.
What are the key properties of tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate?
tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate has a molecular weight of 417.59 g/mol, XLogP of 4.56, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate is sourced from PubChem (CID 46938876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).