3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine

C15H44N2O13Si9 — CID 161126036

IUPAC3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine
SMILESC[Si](O)(CCCN)O[Si]1(C)O[Si]2(C)O[Si]3(C)O[Si](C)(CCCN)O[Si@]4(C)O[Si](C)(O3)O[Si](C)(O2)O[Si@@](C)(O1)O4
InChIInChI=1S/C15H44N2O13Si9/c1-31(18,14-10-12-16)19-33(3)22-36(6)24-34(4)20-32(2,15-11-13-17)21-35(5)25-37(7,23-33)29-39(9,28-36)30-38(8,26-34)27-35/h18H,10-17H2,1-9H3/t31?,32?,33?,34-,35?,36-,37?,38?,39?/m0/s1
InChIKeyULOLQBMGKLGDEN-VXVLLISFSA-N
MW713.29 g/mol
LogP1.05
Rot. Bonds8

About 3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine

3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine (PubChem CID 161126036) has the molecular formula C15H44N2O13Si9 and a molecular weight of 713.29 g/mol. Its IUPAC name is 3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine.

Molecular Properties

Compound Name3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine
PubChem CID161126036
Molecular FormulaC15H44N2O13Si9
Molecular Weight713.29 g/mol
Exact Mass712.08
IUPAC Name3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine
SMILESC[Si](O)(CCCN)O[Si]1(C)O[Si]2(C)O[Si]3(C)O[Si](C)(CCCN)O[Si@]4(C)O[Si](C)(O3)O[Si](C)(O2)O[Si@@](C)(O1)O4
InChIInChI=1S/C15H44N2O13Si9/c1-31(18,14-10-12-16)19-33(3)22-36(6)24-34(4)20-32(2,15-11-13-17)21-35(5)25-37(7,23-33)29-39(9,28-36)30-38(8,26-34)27-35/h18H,10-17H2,1-9H3/t31?,32?,33?,34-,35?,36-,37?,38?,39?/m0/s1
InChIKeyULOLQBMGKLGDEN-VXVLLISFSA-N
XLogP1.05
TPSA183.03 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.29
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine?
The IUPAC name of 3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine (CID 161126036) is 3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine.
What is the SMILES notation for 3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine?
The canonical SMILES for 3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine is C[Si](O)(CCCN)O[Si]1(C)O[Si]2(C)O[Si]3(C)O[Si](C)(CCCN)O[Si@]4(C)O[Si](C)(O3)O[Si](C)(O2)O[Si@@](C)(O1)O4.
What is the InChIKey of 3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine?
The InChIKey is ULOLQBMGKLGDEN-VXVLLISFSA-N. The full InChI is InChI=1S/C15H44N2O13Si9/c1-31(18,14-10-12-16)19-33(3)22-36(6)24-34(4)20-32(2,15-11-13-17)21-35(5)25-37(7,23-33)29-39(9,28-36)30-38(8,26-34)27-35/h18H,10-17H2,1-9H3/t31?,32?,33?,34-,35?,36-,37?,38?,39?/m0/s1.
What are the key properties of 3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine?
3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine has a molecular weight of 713.29 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9S,11S)-13-(3-aminopropyl-hydroxy-methylsilyl)oxy-1,3,5,7,9,11,13,15-octamethyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-7-yl]propan-1-amine is sourced from PubChem (CID 161126036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).