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

C29H48N2O2 — CID 155811093

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

(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide (PubChem CID 155811093) has the molecular formula C29H48N2O2 and a molecular weight of 456.72 g/mol. Its IUPAC name is (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide
• PubChem CID: 155811093
• Molecular Formula: C29H48N2O2
• Molecular Weight: 456.72 g/mol
• Exact Mass: 456.37
• IUPAC Name: (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide
• SMILES: CC(=O)[C@@H]1CC[C@]2(C(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C29H48N2O2/c1-18(32)19-10-14-29(24(30)33)16-15-27(5)20(23(19)29)8-9-22-26(4)12-7-17-31-25(2,3)21(26)11-13-28(22,27)6/h19-23,31H,7-17H2,1-6H3,(H2,30,33)/t19-,20+,21-,22+,23+,26-,27+,28+,29-/m0/s1
• InChIKey: QOFUEOCLKJWPMK-FTOFJUPPSA-N
• XLogP: 5.48
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.72
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide?

The IUPAC name of (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide (CID 155811093) is (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide.

What is the SMILES notation for (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide?

The canonical SMILES for (1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide is CC(=O)[C@@H]1CC[C@]2(C(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCNC(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-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide?

The InChIKey is QOFUEOCLKJWPMK-FTOFJUPPSA-N. The full InChI is InChI=1S/C29H48N2O2/c1-18(32)19-10-14-29(24(30)33)16-15-27(5)20(23(19)29)8-9-22-26(4)12-7-17-31-25(2,3)21(26)11-13-28(22,27)6/h19-23,31H,7-17H2,1-6H3,(H2,30,33)/t19-,20+,21-,22+,23+,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-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide?

(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide has a molecular weight of 456.72 g/mol, XLogP of 5.48, 2 rotatable bonds, 2 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-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxamide is sourced from PubChem (CID 155811093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).