(11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile

C26H29ClN2O — CID 171357416

IUPAC(11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile
SMILESC=C[C@@]1(C)[C@H](Cl)C[C@@H]2C(C)(C)c3cccc4[nH]c5c(c34)[C@@]2(O)[C@]1(C#N)C=CC5(C)C
InChIInChI=1S/C26H29ClN2O/c1-7-24(6)18(27)13-17-23(4,5)15-9-8-10-16-19(15)20-21(29-16)22(2,3)11-12-25(24,14-28)26(17,20)30/h7-12,17-18,29-30H,1,13H2,2-6H3/t17-,18-,24+,25+,26-/m1/s1
InChIKeyNVJYFLIGJIVBHY-OWINPNOJSA-N
MW420.98 g/mol
LogP5.82
Rot. Bonds1

About (11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile

(11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile (PubChem CID 171357416) has the molecular formula C26H29ClN2O and a molecular weight of 420.98 g/mol. Its IUPAC name is (11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile.

Molecular Properties

Compound Name(11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile
PubChem CID171357416
Molecular FormulaC26H29ClN2O
Molecular Weight420.98 g/mol
Exact Mass420.20
IUPAC Name(11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile
SMILESC=C[C@@]1(C)[C@H](Cl)C[C@@H]2C(C)(C)c3cccc4[nH]c5c(c34)[C@@]2(O)[C@]1(C#N)C=CC5(C)C
InChIInChI=1S/C26H29ClN2O/c1-7-24(6)18(27)13-17-23(4,5)15-9-8-10-16-19(15)20-21(29-16)22(2,3)11-12-25(24,14-28)26(17,20)30/h7-12,17-18,29-30H,1,13H2,2-6H3/t17-,18-,24+,25+,26-/m1/s1
InChIKeyNVJYFLIGJIVBHY-OWINPNOJSA-N
XLogP5.82
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.98
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile?
The IUPAC name of (11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile (CID 171357416) is (11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile.
What is the SMILES notation for (11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile?
The canonical SMILES for (11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile is C=C[C@@]1(C)[C@H](Cl)C[C@@H]2C(C)(C)c3cccc4[nH]c5c(c34)[C@@]2(O)[C@]1(C#N)C=CC5(C)C.
What is the InChIKey of (11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile?
The InChIKey is NVJYFLIGJIVBHY-OWINPNOJSA-N. The full InChI is InChI=1S/C26H29ClN2O/c1-7-24(6)18(27)13-17-23(4,5)15-9-8-10-16-19(15)20-21(29-16)22(2,3)11-12-25(24,14-28)26(17,20)30/h7-12,17-18,29-30H,1,13H2,2-6H3/t17-,18-,24+,25+,26-/m1/s1.
What are the key properties of (11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile?
(11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile has a molecular weight of 420.98 g/mol, XLogP of 5.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-16-hydroxy-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9-pentaene-11-carbonitrile is sourced from PubChem (CID 171357416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).