(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile

C29H44N2O2 — CID 164888974

IUPAC(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile
SMILESCC(=O)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C29H44N2O2/c1-18(32)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(33)31-25(2,3)21(26)10-13-28(22,27)6/h19-22,24H,7-16H2,1-6H3,(H,31,33)/t19-,20+,21-,22+,24+,26-,27+,28+,29+/m0/s1
InChIKeyOZSSLGSAEMRSPB-KCFSSZNISA-N
MW452.68 g/mol
LogP6.05
Rot. Bonds1

About (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile

(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile (PubChem CID 164888974) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile.

Molecular Properties

Compound Name(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile
PubChem CID164888974
Molecular FormulaC29H44N2O2
Molecular Weight452.68 g/mol
Exact Mass452.34
IUPAC Name(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile
SMILESCC(=O)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C29H44N2O2/c1-18(32)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(33)31-25(2,3)21(26)10-13-28(22,27)6/h19-22,24H,7-16H2,1-6H3,(H,31,33)/t19-,20+,21-,22+,24+,26-,27+,28+,29+/m0/s1
InChIKeyOZSSLGSAEMRSPB-KCFSSZNISA-N
XLogP6.05
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile?
The IUPAC name of (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile (CID 164888974) is (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile.
What is the SMILES notation for (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile?
The canonical SMILES for (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile is CC(=O)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile?
The InChIKey is OZSSLGSAEMRSPB-KCFSSZNISA-N. The full InChI is InChI=1S/C29H44N2O2/c1-18(32)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(33)31-25(2,3)21(26)10-13-28(22,27)6/h19-22,24H,7-16H2,1-6H3,(H,31,33)/t19-,20+,21-,22+,24+,26-,27+,28+,29+/m0/s1.
What are the key properties of (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile?
(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile has a molecular weight of 452.68 g/mol, XLogP of 6.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile is sourced from PubChem (CID 164888974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).