[(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

C39H64N2O7 — CID 123606600

IUPAC[(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
SMILESCC(=O)O[C@@H](C1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(OC5CN(C6CNC6)CCO5)CC[C@@]45CC35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C39H64N2O7/c1-22-17-25(33(35(5,6)44)46-23(2)42)47-31-30(22)36(7)13-14-39-21-38(39)12-11-28(48-29-20-41(15-16-45-29)24-18-40-19-24)34(3,4)26(38)9-10-27(39)37(36,8)32(31)43/h22,24-33,40,43-44H,9-21H2,1-8H3/t22?,25?,26-,27-,28?,29?,30?,31?,32-,33-,36+,37+,38+,39?/m0/s1
InChIKeyMUQFKVPSVJTKOA-GGAWXVNPSA-N
MW672.95 g/mol
LogP4.52
Rot. Bonds6

About [(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

[(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 (PubChem CID 123606600) has the molecular formula C39H64N2O7 and a molecular weight of 672.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID123606600
Molecular FormulaC39H64N2O7
Molecular Weight672.95 g/mol
Exact Mass672.47
IUPAC Name[(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
SMILESCC(=O)O[C@@H](C1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(OC5CN(C6CNC6)CCO5)CC[C@@]45CC35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C39H64N2O7/c1-22-17-25(33(35(5,6)44)46-23(2)42)47-31-30(22)36(7)13-14-39-21-38(39)12-11-28(48-29-20-41(15-16-45-29)24-18-40-19-24)34(3,4)26(38)9-10-27(39)37(36,8)32(31)43/h22,24-33,40,43-44H,9-21H2,1-8H3/t22?,25?,26-,27-,28?,29?,30?,31?,32-,33-,36+,37+,38+,39?/m0/s1
InChIKeyMUQFKVPSVJTKOA-GGAWXVNPSA-N
XLogP4.52
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.95
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 71287474
tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,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]azetidine-1-carboxylate
CID 123295961
[(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
[(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-[(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
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)-2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 58469012
[(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
(2S)-2-[(2S)-2-[[(1S,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]propanoic acid
CID 123957720

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H](C1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(OC5CN(C6CNC6)CCO5)CC[C@@]45CC35CC[C@]21C)C(C)(C)O.
What is the InChIKey of [(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?
The InChIKey is MUQFKVPSVJTKOA-GGAWXVNPSA-N. The full InChI is InChI=1S/C39H64N2O7/c1-22-17-25(33(35(5,6)44)46-23(2)42)47-31-30(22)36(7)13-14-39-21-38(39)12-11-28(48-29-20-41(15-16-45-29)24-18-40-19-24)34(3,4)26(38)9-10-27(39)37(36,8)32(31)43/h22,24-33,40,43-44H,9-21H2,1-8H3/t22?,25?,26-,27-,28?,29?,30?,31?,32-,33-,36+,37+,38+,39?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 672.95 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 123606600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).