[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate

C39H63NO7 — CID 58469685

IUPAC[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C39H63NO7/c1-23(2)16-30(41)45-21-26-17-24(3)32-33(46-26)34(42)37(7)28-9-8-27-35(4,5)29(47-31-18-40(14-15-44-31)25-19-43-20-25)10-11-38(27)22-39(28,38)13-12-36(32,37)6/h23-29,31-34,42H,8-22H2,1-7H3/t24-,26-,27+,28+,29+,31?,32+,33+,34+,36-,37-,38-,39+/m1/s1
InChIKeyPFWAPLNMXOFBQE-SJEKXLHZSA-N
MW657.93 g/mol
LogP5.83
Rot. Bonds7

About [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate (PubChem CID 58469685) has the molecular formula C39H63NO7 and a molecular weight of 657.93 g/mol. Its IUPAC name is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate
PubChem CID58469685
Molecular FormulaC39H63NO7
Molecular Weight657.93 g/mol
Exact Mass657.46
IUPAC Name[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C39H63NO7/c1-23(2)16-30(41)45-21-26-17-24(3)32-33(46-26)34(42)37(7)28-9-8-27-35(4,5)29(47-31-18-40(14-15-44-31)25-19-43-20-25)10-11-38(27)22-39(28,38)13-12-36(32,37)6/h23-29,31-34,42H,8-22H2,1-7H3/t24-,26-,27+,28+,29+,31?,32+,33+,34+,36-,37-,38-,39+/m1/s1
InChIKeyPFWAPLNMXOFBQE-SJEKXLHZSA-N
XLogP5.83
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.93
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate?
The IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate (CID 58469685) is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OC[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C.
What is the InChIKey of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate?
The InChIKey is PFWAPLNMXOFBQE-SJEKXLHZSA-N. The full InChI is InChI=1S/C39H63NO7/c1-23(2)16-30(41)45-21-26-17-24(3)32-33(46-26)34(42)37(7)28-9-8-27-35(4,5)29(47-31-18-40(14-15-44-31)25-19-43-20-25)10-11-38(27)22-39(28,38)13-12-36(32,37)6/h23-29,31-34,42H,8-22H2,1-7H3/t24-,26-,27+,28+,29+,31?,32+,33+,34+,36-,37-,38-,39+/m1/s1.
What are the key properties of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate?
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate has a molecular weight of 657.93 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 58469685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).