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

C41H68N2O7 — CID 71463160

IUPAC[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
SMILESCOCCN1CCO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]6[C@H](O[C@@H]([C@H](OC(=O)N7CCC7)C(C)C)C[C@H]6C)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1
InChIInChI=1S/C41H68N2O7/c1-25(2)33(50-36(45)43-16-9-17-43)27-22-26(3)32-34(48-27)35(44)39(7)29-11-10-28-37(4,5)30(49-31-23-42(18-20-46-8)19-21-47-31)12-13-40(28)24-41(29,40)15-14-38(32,39)6/h25-35,44H,9-24H2,1-8H3/t26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,38-,39-,40-,41+/m1/s1
InChIKeyJBSSLOBCLSDISO-DIKKKUEDSA-N
MW701.00 g/mol
LogP6.36
Rot. Bonds8

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

[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (PubChem CID 71463160) has the molecular formula C41H68N2O7 and a molecular weight of 701.00 g/mol. Its IUPAC name is [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
PubChem CID71463160
Molecular FormulaC41H68N2O7
Molecular Weight701.00 g/mol
Exact Mass700.50
IUPAC Name[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
SMILESCOCCN1CCO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]6[C@H](O[C@@H]([C@H](OC(=O)N7CCC7)C(C)C)C[C@H]6C)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1
InChIInChI=1S/C41H68N2O7/c1-25(2)33(50-36(45)43-16-9-17-43)27-22-26(3)32-34(48-27)35(44)39(7)29-11-10-28-37(4,5)30(49-31-23-42(18-20-46-8)19-21-47-31)12-13-40(28)24-41(29,40)15-14-38(32,39)6/h25-35,44H,9-24H2,1-8H3/t26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,38-,39-,40-,41+/m1/s1
InChIKeyJBSSLOBCLSDISO-DIKKKUEDSA-N
XLogP6.36
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.00
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?
The IUPAC name of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (CID 71463160) is [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate.
What is the SMILES notation for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?
The canonical SMILES for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is COCCN1CCO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]6[C@H](O[C@@H]([C@H](OC(=O)N7CCC7)C(C)C)C[C@H]6C)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1.
What is the InChIKey of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?
The InChIKey is JBSSLOBCLSDISO-DIKKKUEDSA-N. The full InChI is InChI=1S/C41H68N2O7/c1-25(2)33(50-36(45)43-16-9-17-43)27-22-26(3)32-34(48-27)35(44)39(7)29-11-10-28-37(4,5)30(49-31-23-42(18-20-46-8)19-21-47-31)12-13-40(28)24-41(29,40)15-14-38(32,39)6/h25-35,44H,9-24H2,1-8H3/t26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,38-,39-,40-,41+/m1/s1.
What are the key properties of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate has a molecular weight of 701.00 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-methoxyethyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is sourced from PubChem (CID 71463160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).