[(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

C40H67NO7 — CID 71289731

IUPAC[(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
SMILESCC(=O)O[C@@H]([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](O[C@H]5CN(C(C)(C)C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C40H67NO7/c1-23-20-25(33(36(8,9)44)46-24(2)42)47-31-30(23)37(10)16-17-40-22-39(40)15-14-28(48-29-21-41(18-19-45-29)34(3,4)5)35(6,7)26(39)12-13-27(40)38(37,11)32(31)43/h23,25-33,43-44H,12-22H2,1-11H3/t23-,25-,26+,27+,28+,29+,30+,31+,32+,33+,37-,38-,39-,40+/m1/s1
InChIKeyYFZOSVOWMFXMIQ-TWTQZLPXSA-N
MW673.98 g/mol
LogP6.34
Rot. Bonds5

About [(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

[(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 (PubChem CID 71289731) has the molecular formula C40H67NO7 and a molecular weight of 673.98 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71289731
Molecular FormulaC40H67NO7
Molecular Weight673.98 g/mol
Exact Mass673.49
IUPAC Name[(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
SMILESCC(=O)O[C@@H]([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](O[C@H]5CN(C(C)(C)C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C40H67NO7/c1-23-20-25(33(36(8,9)44)46-24(2)42)47-31-30(23)37(10)16-17-40-22-39(40)15-14-28(48-29-21-41(18-19-45-29)34(3,4)5)35(6,7)26(39)12-13-27(40)38(37,11)32(31)43/h23,25-33,43-44H,12-22H2,1-11H3/t23-,25-,26+,27+,28+,29+,30+,31+,32+,33+,37-,38-,39-,40+/m1/s1
InChIKeyYFZOSVOWMFXMIQ-TWTQZLPXSA-N
XLogP6.34
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.98
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]([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](O[C@H]5CN(C(C)(C)C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of [(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?
The InChIKey is YFZOSVOWMFXMIQ-TWTQZLPXSA-N. The full InChI is InChI=1S/C40H67NO7/c1-23-20-25(33(36(8,9)44)46-24(2)42)47-31-30(23)37(10)16-17-40-22-39(40)15-14-28(48-29-21-41(18-19-45-29)34(3,4)5)35(6,7)26(39)12-13-27(40)38(37,11)32(31)43/h23,25-33,43-44H,12-22H2,1-11H3/t23-,25-,26+,27+,28+,29+,30+,31+,32+,33+,37-,38-,39-,40+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 673.98 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71289731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).