1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one

C38H64N2O7 — CID 123165181

IUPAC1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one
SMILESCCCCC(=O)N1CCOC(OC2CCC34CC35CCC3(C)C6C(C)CC(C(O)C(C)(C)O)OC6C(O)C3(N)C5CCC4C2(C)C)C1
InChIInChI=1S/C38H64N2O7/c1-8-9-10-27(41)40-17-18-45-28(20-40)47-26-13-14-36-21-37(36)16-15-35(7)29-22(2)19-23(31(42)34(5,6)44)46-30(29)32(43)38(35,39)25(37)12-11-24(36)33(26,3)4/h22-26,28-32,42-44H,8-21,39H2,1-7H3
InChIKeyVPZSKWXJRBBJJF-UHFFFAOYSA-N
MW660.94 g/mol
LogP4.38
Rot. Bonds7

About 1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one

1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one (PubChem CID 123165181) has the molecular formula C38H64N2O7 and a molecular weight of 660.94 g/mol. Its IUPAC name is 1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one
PubChem CID123165181
Molecular FormulaC38H64N2O7
Molecular Weight660.94 g/mol
Exact Mass660.47
IUPAC Name1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one
SMILESCCCCC(=O)N1CCOC(OC2CCC34CC35CCC3(C)C6C(C)CC(C(O)C(C)(C)O)OC6C(O)C3(N)C5CCC4C2(C)C)C1
InChIInChI=1S/C38H64N2O7/c1-8-9-10-27(41)40-17-18-45-28(20-40)47-26-13-14-36-21-37(36)16-15-35(7)29-22(2)19-23(31(42)34(5,6)44)46-30(29)32(43)38(35,39)25(37)12-11-24(36)33(26,3)4/h22-26,28-32,42-44H,8-21,39H2,1-7H3
InChIKeyVPZSKWXJRBBJJF-UHFFFAOYSA-N
XLogP4.38
TPSA134.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.94
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one?
The IUPAC name of 1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one (CID 123165181) is 1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one.
What is the SMILES notation for 1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one?
The canonical SMILES for 1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one is CCCCC(=O)N1CCOC(OC2CCC34CC35CCC3(C)C6C(C)CC(C(O)C(C)(C)O)OC6C(O)C3(N)C5CCC4C2(C)C)C1.
What is the InChIKey of 1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one?
The InChIKey is VPZSKWXJRBBJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N2O7/c1-8-9-10-27(41)40-17-18-45-28(20-40)47-26-13-14-36-21-37(36)16-15-35(7)29-22(2)19-23(31(42)34(5,6)44)46-30(29)32(43)38(35,39)25(37)12-11-24(36)33(26,3)4/h22-26,28-32,42-44H,8-21,39H2,1-7H3.
What are the key properties of 1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one?
1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one has a molecular weight of 660.94 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one is sourced from PubChem (CID 123165181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).