[(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate

C23H29NO3 — CID 162895911

IUPAC[(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate
SMILESC[C@@H]1C[C@@H]2C[C@@H](O)[C@@]34C[C@H](OC(=O)c5ccccc5)CN5C[C@@H]3C[C@@H]2[C@]54C1
InChIInChI=1S/C23H29NO3/c1-14-7-16-8-20(25)22-11-18(27-21(26)15-5-3-2-4-6-15)13-24-12-17(22)9-19(16)23(22,24)10-14/h2-6,14,16-20,25H,7-13H2,1H3/t14-,16-,17+,18+,19+,20-,22-,23+/m1/s1
InChIKeyJDNADLAUPUHONX-KCHUPWOLSA-N
MW367.49 g/mol
LogP3.10
Rot. Bonds2

About [(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate

[(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate (PubChem CID 162895911) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate
PubChem CID162895911
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate
SMILESC[C@@H]1C[C@@H]2C[C@@H](O)[C@@]34C[C@H](OC(=O)c5ccccc5)CN5C[C@@H]3C[C@@H]2[C@]54C1
InChIInChI=1S/C23H29NO3/c1-14-7-16-8-20(25)22-11-18(27-21(26)15-5-3-2-4-6-15)13-24-12-17(22)9-19(16)23(22,24)10-14/h2-6,14,16-20,25H,7-13H2,1H3/t14-,16-,17+,18+,19+,20-,22-,23+/m1/s1
InChIKeyJDNADLAUPUHONX-KCHUPWOLSA-N
XLogP3.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate?
The IUPAC name of [(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate (CID 162895911) is [(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate.
What is the SMILES notation for [(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate?
The canonical SMILES for [(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate is C[C@@H]1C[C@@H]2C[C@@H](O)[C@@]34C[C@H](OC(=O)c5ccccc5)CN5C[C@@H]3C[C@@H]2[C@]54C1.
What is the InChIKey of [(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate?
The InChIKey is JDNADLAUPUHONX-KCHUPWOLSA-N. The full InChI is InChI=1S/C23H29NO3/c1-14-7-16-8-20(25)22-11-18(27-21(26)15-5-3-2-4-6-15)13-24-12-17(22)9-19(16)23(22,24)10-14/h2-6,14,16-20,25H,7-13H2,1H3/t14-,16-,17+,18+,19+,20-,22-,23+/m1/s1.
What are the key properties of [(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate?
[(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate has a molecular weight of 367.49 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate is sourced from PubChem (CID 162895911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).