12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

C35H52F2N2O4 — CID 123550352

IUPAC12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
SMILESCC1CC(CN(Cc2cc(F)cc(F)c2)C(C)O)OC2C1C1(C)CCC34CC35CCC(O)C(C)(C)C5CCC4C1(N)C2O
InChIInChI=1S/C35H52F2N2O4/c1-19-12-24(17-39(20(2)40)16-21-13-22(36)15-23(37)14-21)43-29-28(19)32(5)10-11-34-18-33(34)9-8-27(41)31(3,4)25(33)6-7-26(34)35(32,38)30(29)42/h13-15,19-20,24-30,40-42H,6-12,16-18,38H2,1-5H3
InChIKeyLVVCBGFUAGSKJB-UHFFFAOYSA-N
MW602.81 g/mol
LogP4.97
Rot. Bonds5

About 12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (PubChem CID 123550352) has the molecular formula C35H52F2N2O4 and a molecular weight of 602.81 g/mol. Its IUPAC name is 12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.

Molecular Properties

Compound Name12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
PubChem CID123550352
Molecular FormulaC35H52F2N2O4
Molecular Weight602.81 g/mol
Exact Mass602.39
IUPAC Name12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
SMILESCC1CC(CN(Cc2cc(F)cc(F)c2)C(C)O)OC2C1C1(C)CCC34CC35CCC(O)C(C)(C)C5CCC4C1(N)C2O
InChIInChI=1S/C35H52F2N2O4/c1-19-12-24(17-39(20(2)40)16-21-13-22(36)15-23(37)14-21)43-29-28(19)32(5)10-11-34-18-33(34)9-8-27(41)31(3,4)25(33)6-7-26(34)35(32,38)30(29)42/h13-15,19-20,24-30,40-42H,6-12,16-18,38H2,1-5H3
InChIKeyLVVCBGFUAGSKJB-UHFFFAOYSA-N
XLogP4.97
TPSA99.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.81
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
The IUPAC name of 12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (CID 123550352) is 12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.
What is the SMILES notation for 12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
The canonical SMILES for 12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is CC1CC(CN(Cc2cc(F)cc(F)c2)C(C)O)OC2C1C1(C)CCC34CC35CCC(O)C(C)(C)C5CCC4C1(N)C2O.
What is the InChIKey of 12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
The InChIKey is LVVCBGFUAGSKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52F2N2O4/c1-19-12-24(17-39(20(2)40)16-21-13-22(36)15-23(37)14-21)43-29-28(19)32(5)10-11-34-18-33(34)9-8-27(41)31(3,4)25(33)6-7-26(34)35(32,38)30(29)42/h13-15,19-20,24-30,40-42H,6-12,16-18,38H2,1-5H3.
What are the key properties of 12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol has a molecular weight of 602.81 g/mol, XLogP of 4.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-8-[[(3,5-difluorophenyl)methyl-(1-hydroxyethyl)amino]methyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is sourced from PubChem (CID 123550352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).