[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate

C37H60N2O7 — CID 58469651

IUPAC[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
SMILESCNC(=O)O[C@H](C(C)C)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C37H60N2O7/c1-21(2)28(46-31(41)38-8)23-19-22(3)27-29(44-23)30(40)35(7)25-10-9-24-33(4,5)26(45-32(42)39-15-17-43-18-16-39)11-12-36(24)20-37(25,36)14-13-34(27,35)6/h21-30,40H,9-20H2,1-8H3,(H,38,41)/t22-,23?,24+,25?,26?,27+,28-,29?,30+,34-,35-,36-,37+/m1/s1
InChIKeyOHKRHERUMBFPBV-UTELHLDASA-N
MW644.89 g/mol
LogP6.02
Rot. Bonds4

About [(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate

[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate (PubChem CID 58469651) has the molecular formula C37H60N2O7 and a molecular weight of 644.89 g/mol. Its IUPAC name is [(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-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,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
PubChem CID58469651
Molecular FormulaC37H60N2O7
Molecular Weight644.89 g/mol
Exact Mass644.44
IUPAC Name[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
SMILESCNC(=O)O[C@H](C(C)C)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C37H60N2O7/c1-21(2)28(46-31(41)38-8)23-19-22(3)27-29(44-23)30(40)35(7)25-10-9-24-33(4,5)26(45-32(42)39-15-17-43-18-16-39)11-12-36(24)20-37(25,36)14-13-34(27,35)6/h21-30,40H,9-20H2,1-8H3,(H,38,41)/t22-,23?,24+,25?,26?,27+,28-,29?,30+,34-,35-,36-,37+/m1/s1
InChIKeyOHKRHERUMBFPBV-UTELHLDASA-N
XLogP6.02
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-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,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-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,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate (CID 58469651) is [(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-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,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-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,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate is CNC(=O)O[C@H](C(C)C)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C.
What is the InChIKey of [(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate?
The InChIKey is OHKRHERUMBFPBV-UTELHLDASA-N. The full InChI is InChI=1S/C37H60N2O7/c1-21(2)28(46-31(41)38-8)23-19-22(3)27-29(44-23)30(40)35(7)25-10-9-24-33(4,5)26(45-32(42)39-15-17-43-18-16-39)11-12-36(24)20-37(25,36)14-13-34(27,35)6/h21-30,40H,9-20H2,1-8H3,(H,38,41)/t22-,23?,24+,25?,26?,27+,28-,29?,30+,34-,35-,36-,37+/m1/s1.
What are the key properties of [(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate?
[(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate has a molecular weight of 644.89 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-8-[(1R)-2-methyl-1-(methylcarbamoyloxy)propyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate is sourced from PubChem (CID 58469651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).