1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol

C33H61NO7 — CID 6479515

IUPAC1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
SMILESCCCCCCCC/C=C/CCCCCCCCNCC(O)COCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C33H61NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-23-26(35)24-36-25-27-28-29(39-32(2,3)38-28)30-31(37-27)41-33(4,5)40-30/h13-14,26-31,34-35H,6-12,15-25H2,1-5H3/b14-13+/t26?,27?,28-,29-,30+,31+/m0/s1
InChIKeyFAKLUGTWBJINDJ-JFNKNXABSA-N
MW583.85 g/mol
LogP6.39
Rot. Bonds22

About 1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol

1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol (PubChem CID 6479515) has the molecular formula C33H61NO7 and a molecular weight of 583.85 g/mol. Its IUPAC name is 1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
PubChem CID6479515
Molecular FormulaC33H61NO7
Molecular Weight583.85 g/mol
Exact Mass583.44
IUPAC Name1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
SMILESCCCCCCCC/C=C/CCCCCCCCNCC(O)COCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C33H61NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-23-26(35)24-36-25-27-28-29(39-32(2,3)38-28)30-31(37-27)41-33(4,5)40-30/h13-14,26-31,34-35H,6-12,15-25H2,1-5H3/b14-13+/t26?,27?,28-,29-,30+,31+/m0/s1
InChIKeyFAKLUGTWBJINDJ-JFNKNXABSA-N
XLogP6.39
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.85
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol 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 1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
The IUPAC name of 1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol (CID 6479515) is 1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol.
What is the SMILES notation for 1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
The canonical SMILES for 1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol is CCCCCCCC/C=C/CCCCCCCCNCC(O)COCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
The InChIKey is FAKLUGTWBJINDJ-JFNKNXABSA-N. The full InChI is InChI=1S/C33H61NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-23-26(35)24-36-25-27-28-29(39-32(2,3)38-28)30-31(37-27)41-33(4,5)40-30/h13-14,26-31,34-35H,6-12,15-25H2,1-5H3/b14-13+/t26?,27?,28-,29-,30+,31+/m0/s1.
What are the key properties of 1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol has a molecular weight of 583.85 g/mol, XLogP of 6.39, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-octadec-9-enyl]amino]-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol is sourced from PubChem (CID 6479515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).