[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate

C38H62N2O7 — CID 71287556

IUPAC[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate
SMILESCC(C)[C@@H](OC(=O)N(C)C)[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](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C38H62N2O7/c1-22(2)29(47-32(42)39(8)9)24-20-23(3)28-30(45-24)31(41)36(7)26-11-10-25-34(4,5)27(46-33(43)40-16-18-44-19-17-40)12-13-37(25)21-38(26,37)15-14-35(28,36)6/h22-31,41H,10-21H2,1-9H3/t23-,24-,25+,26+,27+,28+,29-,30+,31+,35-,36-,37-,38+/m1/s1
InChIKeyJIORNSCNTKVTOJ-AUMSSIKASA-N
MW658.92 g/mol
LogP6.36
Rot. Bonds4

About [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate (PubChem CID 71287556) has the molecular formula C38H62N2O7 and a molecular weight of 658.92 g/mol. Its IUPAC name is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate
PubChem CID71287556
Molecular FormulaC38H62N2O7
Molecular Weight658.92 g/mol
Exact Mass658.46
IUPAC Name[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate
SMILESCC(C)[C@@H](OC(=O)N(C)C)[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](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C38H62N2O7/c1-22(2)29(47-32(42)39(8)9)24-20-23(3)28-30(45-24)31(41)36(7)26-11-10-25-34(4,5)27(46-33(43)40-16-18-44-19-17-40)12-13-37(25)21-38(26,37)15-14-35(28,36)6/h22-31,41H,10-21H2,1-9H3/t23-,24-,25+,26+,27+,28+,29-,30+,31+,35-,36-,37-,38+/m1/s1
InChIKeyJIORNSCNTKVTOJ-AUMSSIKASA-N
XLogP6.36
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate 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)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate?
The IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate (CID 71287556) is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate.
What is the SMILES notation for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate?
The canonical SMILES for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate is CC(C)[C@@H](OC(=O)N(C)C)[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](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C.
What is the InChIKey of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate?
The InChIKey is JIORNSCNTKVTOJ-AUMSSIKASA-N. The full InChI is InChI=1S/C38H62N2O7/c1-22(2)29(47-32(42)39(8)9)24-20-23(3)28-30(45-24)31(41)36(7)26-11-10-25-34(4,5)27(46-33(43)40-16-18-44-19-17-40)12-13-37(25)21-38(26,37)15-14-35(28,36)6/h22-31,41H,10-21H2,1-9H3/t23-,24-,25+,26+,27+,28+,29-,30+,31+,35-,36-,37-,38+/m1/s1.
What are the key properties of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate?
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate has a molecular weight of 658.92 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(dimethylcarbamoyloxy)-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] morpholine-4-carboxylate is sourced from PubChem (CID 71287556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).