[(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

C40H66N2O7 — CID 71509502

IUPAC[(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CNC6)CCO5)CCC45CC35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C40H66N2O7/c1-23-17-26(34(36(5,6)45)47-24(2)43)48-32-31(23)37(7)13-14-40-22-39(40)12-11-29(49-30-21-42(15-16-46-30)20-25-18-41-19-25)35(3,4)27(39)9-10-28(40)38(37,8)33(32)44/h23,25-34,41,44-45H,9-22H2,1-8H3/t23-,26?,27+,28?,29+,30+,31+,32?,33+,34+,37-,38-,39?,40?/m1/s1
InChIKeyXRWIPZNSWQTLTL-KAROUYQJSA-N
MW686.97 g/mol
LogP4.77
Rot. Bonds7

About [(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

[(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 71509502) has the molecular formula C40H66N2O7 and a molecular weight of 686.97 g/mol. Its IUPAC name is [(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
PubChem CID71509502
Molecular FormulaC40H66N2O7
Molecular Weight686.97 g/mol
Exact Mass686.49
IUPAC Name[(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CNC6)CCO5)CCC45CC35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C40H66N2O7/c1-23-17-26(34(36(5,6)45)47-24(2)43)48-32-31(23)37(7)13-14-40-22-39(40)12-11-29(49-30-21-42(15-16-46-30)20-25-18-41-19-25)35(3,4)27(39)9-10-28(40)38(37,8)33(32)44/h23,25-34,41,44-45H,9-22H2,1-8H3/t23-,26?,27+,28?,29+,30+,31+,32?,33+,34+,37-,38-,39?,40?/m1/s1
InChIKeyXRWIPZNSWQTLTL-KAROUYQJSA-N
XLogP4.77
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.97
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 71290874
[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-tert-butylazetidin-3-yl)methyl]morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 71289739
[(1S)-2-hydroxy-1-[(4R,5R,6R,11R,12S,16R,18S)-11-hydroxy-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]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] acetate
CID 71509938
[(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 58469148
[(1S)-2-hydroxy-1-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)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] acetate
CID 71289464
[(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 58468751
[(1S)-1-[(4R,6R,11R,12S,13R,16R,21R)-18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123606600
[1-[18-[4-(2-fluoroethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 76796210
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol;(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol;methane
CID 157098227
[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-tert-butylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 71289731
2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-2-methylpropanoic acid
CID 89436118
[(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-(4-cyclopropylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 58469533

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?
The IUPAC name of [(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 71509502) is [(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.
What is the SMILES notation for [(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?
The canonical SMILES for [(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)O[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CNC6)CCO5)CCC45CC35CC[C@]21C)C(C)(C)O.
What is the InChIKey of [(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?
The InChIKey is XRWIPZNSWQTLTL-KAROUYQJSA-N. The full InChI is InChI=1S/C40H66N2O7/c1-23-17-26(34(36(5,6)45)47-24(2)43)48-32-31(23)37(7)13-14-40-22-39(40)12-11-29(49-30-21-42(15-16-46-30)20-25-18-41-19-25)35(3,4)27(39)9-10-28(40)38(37,8)33(32)44/h23,25-34,41,44-45H,9-22H2,1-8H3/t23-,26?,27+,28?,29+,30+,31+,32?,33+,34+,37-,38-,39?,40?/m1/s1.
What are the key properties of [(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?
[(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 686.97 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 71509502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).