(1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one

C23H33NO3 — CID 166436670

IUPAC(1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one
SMILESC=C1C(=O)[C@@]23CCC(C[C@H]2[C@@]24CCC[C@@](C)(CN(CCO)C2)[C@@H]14)C(=C)[C@@H]3O
InChIInChI=1S/C23H33NO3/c1-14-16-5-8-23(19(14)26)17(11-16)22-7-4-6-21(3,12-24(13-22)9-10-25)18(22)15(2)20(23)27/h16-19,25-26H,1-2,4-13H2,3H3/t16?,17-,18+,19-,21-,22+,23-/m0/s1
InChIKeyFZNNEIQUFNWDGY-VWSGJCPVSA-N
MW371.52 g/mol
LogP2.56
Rot. Bonds2

About (1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one

(1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one (PubChem CID 166436670) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is (1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one.

Molecular Properties

Compound Name(1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one
PubChem CID166436670
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name(1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one
SMILESC=C1C(=O)[C@@]23CCC(C[C@H]2[C@@]24CCC[C@@](C)(CN(CCO)C2)[C@@H]14)C(=C)[C@@H]3O
InChIInChI=1S/C23H33NO3/c1-14-16-5-8-23(19(14)26)17(11-16)22-7-4-6-21(3,12-24(13-22)9-10-25)18(22)15(2)20(23)27/h16-19,25-26H,1-2,4-13H2,3H3/t16?,17-,18+,19-,21-,22+,23-/m0/s1
InChIKeyFZNNEIQUFNWDGY-VWSGJCPVSA-N
XLogP2.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one?
The IUPAC name of (1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one (CID 166436670) is (1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one.
What is the SMILES notation for (1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one?
The canonical SMILES for (1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one is C=C1C(=O)[C@@]23CCC(C[C@H]2[C@@]24CCC[C@@](C)(CN(CCO)C2)[C@@H]14)C(=C)[C@@H]3O.
What is the InChIKey of (1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one?
The InChIKey is FZNNEIQUFNWDGY-VWSGJCPVSA-N. The full InChI is InChI=1S/C23H33NO3/c1-14-16-5-8-23(19(14)26)17(11-16)22-7-4-6-21(3,12-24(13-22)9-10-25)18(22)15(2)20(23)27/h16-19,25-26H,1-2,4-13H2,3H3/t16?,17-,18+,19-,21-,22+,23-/m0/s1.
What are the key properties of (1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one?
(1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one has a molecular weight of 371.52 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S,10R,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5,9-dimethylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one is sourced from PubChem (CID 166436670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).