[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate

C22H28N2O4 — CID 53317563

IUPAC[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate
SMILESO=C(OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1O)[C@@H]34)c1ccccc1
InChIInChI=1S/C22H28N2O4/c25-20-18(28-22(27)14-6-2-1-3-7-14)12-17-16-9-5-11-23-10-4-8-15(19(16)23)13-24(17)21(20)26/h1-3,6-7,15-20,25H,4-5,8-13H2/t15-,16+,17+,18?,19-,20?/m0/s1
InChIKeyCVBBAKBOGDBWKS-AGGMQOJSSA-N
MW384.48 g/mol
LogP1.68
Rot. Bonds2

About [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate

[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate (PubChem CID 53317563) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate
PubChem CID53317563
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate
SMILESO=C(OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1O)[C@@H]34)c1ccccc1
InChIInChI=1S/C22H28N2O4/c25-20-18(28-22(27)14-6-2-1-3-7-14)12-17-16-9-5-11-23-10-4-8-15(19(16)23)13-24(17)21(20)26/h1-3,6-7,15-20,25H,4-5,8-13H2/t15-,16+,17+,18?,19-,20?/m0/s1
InChIKeyCVBBAKBOGDBWKS-AGGMQOJSSA-N
XLogP1.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate with MolForge

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Related Compounds

(1R,2R,9S,17S)-4,5-bis(phenylmethoxy)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 53324125
14-Hydroxy-13-(4-fluoro-3-nitro)benzoyloxymatrine Hydrochloride
CID 51050757
[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate
CID 53317561
[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate;hydrochloride
CID 53317562
[(1R,2S,4S,9R,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] benzoate
CID 163023492
13-Formyloxymatrine
CID 51050650
13,14-Dibenzyloxymatrine
CID 51050654
14-Hydroxy-13-benzoyloxymatrine Hydrochloride
CID 51050756
[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 4-fluoro-3-nitrobenzoate
CID 53321468
[5-(3-Cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate
CID 54588959
(4-Hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate
CID 54588993
13-Benzoyloxy-lupanine
CID 6427212

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate?
The IUPAC name of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate (CID 53317563) is [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate.
What is the SMILES notation for [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate?
The canonical SMILES for [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate is O=C(OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1O)[C@@H]34)c1ccccc1.
What is the InChIKey of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate?
The InChIKey is CVBBAKBOGDBWKS-AGGMQOJSSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-20-18(28-22(27)14-6-2-1-3-7-14)12-17-16-9-5-11-23-10-4-8-15(19(16)23)13-24(17)21(20)26/h1-3,6-7,15-20,25H,4-5,8-13H2/t15-,16+,17+,18?,19-,20?/m0/s1.
What are the key properties of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate?
[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate has a molecular weight of 384.48 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate is sourced from PubChem (CID 53317563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).