[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate

C21H35NO6 — CID 54583821

IUPAC[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate
SMILESCC(C)NCCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C21H35NO6/c1-12(2)22-11-9-17(23)24-18-14(4)16-7-6-13(3)15-8-10-20(5)26-19(25-18)21(15,16)28-27-20/h12-16,18-19,22H,6-11H2,1-5H3/t13-,14-,15+,16+,18-,19-,20-,21-/m1/s1
InChIKeyDRAFTGZIHKMRIZ-VBNFAEQJSA-N
MW397.51 g/mol
LogP3.13
Rot. Bonds5

About [(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate

[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate (PubChem CID 54583821) has the molecular formula C21H35NO6 and a molecular weight of 397.51 g/mol. Its IUPAC name is [(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Name[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate
PubChem CID54583821
Molecular FormulaC21H35NO6
Molecular Weight397.51 g/mol
Exact Mass397.25
IUPAC Name[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate
SMILESCC(C)NCCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C21H35NO6/c1-12(2)22-11-9-17(23)24-18-14(4)16-7-6-13(3)15-8-10-20(5)26-19(25-18)21(15,16)28-27-20/h12-16,18-19,22H,6-11H2,1-5H3/t13-,14-,15+,16+,18-,19-,20-,21-/m1/s1
InChIKeyDRAFTGZIHKMRIZ-VBNFAEQJSA-N
XLogP3.13
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate 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 [(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate?
The IUPAC name of [(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate (CID 54583821) is [(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate.
What is the SMILES notation for [(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate?
The canonical SMILES for [(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate is CC(C)NCCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.
What is the InChIKey of [(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate?
The InChIKey is DRAFTGZIHKMRIZ-VBNFAEQJSA-N. The full InChI is InChI=1S/C21H35NO6/c1-12(2)22-11-9-17(23)24-18-14(4)16-7-6-13(3)15-8-10-20(5)26-19(25-18)21(15,16)28-27-20/h12-16,18-19,22H,6-11H2,1-5H3/t13-,14-,15+,16+,18-,19-,20-,21-/m1/s1.
What are the key properties of [(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate?
[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate has a molecular weight of 397.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 3-(propan-2-ylamino)propanoate is sourced from PubChem (CID 54583821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).