N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide

C32H51NO5 — CID 53468595

IUPACN-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide
SMILESCC(=O)N(CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C1COC1
InChIInChI=1S/C32H51NO5/c1-18-13-21(14-33(19(2)34)20-15-37-16-20)38-26-25(18)29(5)11-12-32-17-31(32)10-9-24(35)28(3,4)22(31)7-8-23(32)30(29,6)27(26)36/h18,20-27,35-36H,7-17H2,1-6H3/t18-,21?,22+,23?,24+,25+,26?,27+,29-,30-,31-,32+/m1/s1
InChIKeyBWZDRTFOPCFOTH-YUWCLMOSSA-N
MW529.76 g/mol
LogP4.41
Rot. Bonds3

About N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide

N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide (PubChem CID 53468595) has the molecular formula C32H51NO5 and a molecular weight of 529.76 g/mol. Its IUPAC name is N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide
PubChem CID53468595
Molecular FormulaC32H51NO5
Molecular Weight529.76 g/mol
Exact Mass529.38
IUPAC NameN-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide
SMILESCC(=O)N(CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C1COC1
InChIInChI=1S/C32H51NO5/c1-18-13-21(14-33(19(2)34)20-15-37-16-20)38-26-25(18)29(5)11-12-32-17-31(32)10-9-24(35)28(3,4)22(31)7-8-23(32)30(29,6)27(26)36/h18,20-27,35-36H,7-17H2,1-6H3/t18-,21?,22+,23?,24+,25+,26?,27+,29-,30-,31-,32+/m1/s1
InChIKeyBWZDRTFOPCFOTH-YUWCLMOSSA-N
XLogP4.41
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.76
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide?
The IUPAC name of N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide (CID 53468595) is N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide.
What is the SMILES notation for N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide?
The canonical SMILES for N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide is CC(=O)N(CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C1COC1.
What is the InChIKey of N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide?
The InChIKey is BWZDRTFOPCFOTH-YUWCLMOSSA-N. The full InChI is InChI=1S/C32H51NO5/c1-18-13-21(14-33(19(2)34)20-15-37-16-20)38-26-25(18)29(5)11-12-32-17-31(32)10-9-24(35)28(3,4)22(31)7-8-23(32)30(29,6)27(26)36/h18,20-27,35-36H,7-17H2,1-6H3/t18-,21?,22+,23?,24+,25+,26?,27+,29-,30-,31-,32+/m1/s1.
What are the key properties of N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide?
N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide has a molecular weight of 529.76 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4R,5R,6R,11R,12S,16R,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]-N-(oxetan-3-yl)acetamide is sourced from PubChem (CID 53468595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).