N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide

C36H61NO4 — CID 58469658

About N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide

N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 58469658) has the molecular formula C36H61NO4 and a molecular weight of 571.89 g/mol. Its IUPAC name is N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide
• PubChem CID: 58469658
• Molecular Formula: C36H61NO4
• Molecular Weight: 571.89 g/mol
• Exact Mass: 571.46
• IUPAC Name: N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide
• SMILES: C[C@@H]1C[C@H](CN(C(=O)C(C)(C)C)C(C)(C)C)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)C5CCC4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C36H61NO4/c1-21-18-22(19-37(31(5,6)7)29(40)30(2,3)4)41-27-26(21)33(10)16-17-36-20-35(36)15-14-25(38)32(8,9)23(35)12-13-24(36)34(33,11)28(27)39/h21-28,38-39H,12-20H2,1-11H3/t21-,22-,23?,24?,25+,26+,27+,28+,33-,34-,35-,36+/m1/s1
• InChIKey: FVAWLGJNBOMGKC-ZLHZCPCBSA-N
• XLogP: 6.83
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.89
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide?

The IUPAC name of N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide (CID 58469658) is N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide is C[C@@H]1C[C@H](CN(C(=O)C(C)(C)C)C(C)(C)C)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)C5CCC4[C@]1(C)[C@H]2O.

What is the InChIKey of N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide?

The InChIKey is FVAWLGJNBOMGKC-ZLHZCPCBSA-N. The full InChI is InChI=1S/C36H61NO4/c1-21-18-22(19-37(31(5,6)7)29(40)30(2,3)4)41-27-26(21)33(10)16-17-36-20-35(36)15-14-25(38)32(8,9)23(35)12-13-24(36)34(33,11)28(27)39/h21-28,38-39H,12-20H2,1-11H3/t21-,22-,23?,24?,25+,26+,27+,28+,33-,34-,35-,36+/m1/s1.

What are the key properties of N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide?

N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 571.89 g/mol, XLogP of 6.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 58469658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).