N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide

C30H49NO4 — CID 71289461

IUPACN-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide
SMILESCC(=O)NCCC1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45CC35CC[C@]21C
InChIInChI=1S/C30H49NO4/c1-17-15-19(10-14-31-18(2)32)35-24-23(17)27(5)12-13-30-16-29(30)11-9-22(33)26(3,4)20(29)7-8-21(30)28(27,6)25(24)34/h17,19-25,33-34H,7-16H2,1-6H3,(H,31,32)/t17?,19?,20-,21-,22-,23?,24?,25-,27+,28+,29+,30?/m0/s1
InChIKeyCWDROJZGEHDALK-FMQIAVSQSA-N
MW487.73 g/mol
LogP4.69
Rot. Bonds3

About N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide

N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide (PubChem CID 71289461) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide
PubChem CID71289461
Molecular FormulaC30H49NO4
Molecular Weight487.73 g/mol
Exact Mass487.37
IUPAC NameN-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide
SMILESCC(=O)NCCC1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45CC35CC[C@]21C
InChIInChI=1S/C30H49NO4/c1-17-15-19(10-14-31-18(2)32)35-24-23(17)27(5)12-13-30-16-29(30)11-9-22(33)26(3,4)20(29)7-8-21(30)28(27,6)25(24)34/h17,19-25,33-34H,7-16H2,1-6H3,(H,31,32)/t17?,19?,20-,21-,22-,23?,24?,25-,27+,28+,29+,30?/m0/s1
InChIKeyCWDROJZGEHDALK-FMQIAVSQSA-N
XLogP4.69
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.73
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide
CID 158142992
(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58469640
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
1-[[(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]-1,3,3-trimethylurea
CID 89435970
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8-carboxylic acid
CID 71287472
N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]ethyl]acetamide
CID 58469495
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
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-(2,2,2-trifluoroethyl)acetamide
CID 53467957
N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide
CID 152977062
N-[(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-[(2-fluorophenyl)methyl]acetamide
CID 77429049
N-[[(1S,4R,5R,6R,11R,12S,16R,18S)-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-(pyridin-2-ylmethyl)acetamide
CID 163875539
(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58901560

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide?
The IUPAC name of N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide (CID 71289461) is N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide.
What is the SMILES notation for N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide?
The canonical SMILES for N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide is CC(=O)NCCC1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45CC35CC[C@]21C.
What is the InChIKey of N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide?
The InChIKey is CWDROJZGEHDALK-FMQIAVSQSA-N. The full InChI is InChI=1S/C30H49NO4/c1-17-15-19(10-14-31-18(2)32)35-24-23(17)27(5)12-13-30-16-29(30)11-9-22(33)26(3,4)20(29)7-8-21(30)28(27,6)25(24)34/h17,19-25,33-34H,7-16H2,1-6H3,(H,31,32)/t17?,19?,20-,21-,22-,23?,24?,25-,27+,28+,29+,30?/m0/s1.
What are the key properties of N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide?
N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide has a molecular weight of 487.73 g/mol, XLogP of 4.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide is sourced from PubChem (CID 71289461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).