[(1S,4R,5R,6R,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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

C36H58N2O7 — CID 89436285

About [(1S,4R,5R,6R,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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 89436285) has the molecular formula C36H58N2O7 and a molecular weight of 630.87 g/mol. Its IUPAC name is [(1S,4R,5R,6R,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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: 89436285
• Molecular Formula: C36H58N2O7
• Molecular Weight: 630.87 g/mol
• Exact Mass: 630.42
• IUPAC Name: [(1S,4R,5R,6R,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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
• SMILES: CC(C)[C@@H](OC(N)=O)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CCC4C(C)(C)[C@@H](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C36H58N2O7/c1-20(2)27(45-30(37)40)22-18-21(3)26-28(43-22)29(39)34(7)24-9-8-23-32(4,5)25(44-31(41)38-14-16-42-17-15-38)10-11-35(23)19-36(24,35)13-12-33(26,34)6/h20-29,39H,8-19H2,1-7H3,(H2,37,40)/t21-,22?,23?,24?,25+,26+,27-,28?,29+,33-,34-,35-,36+/m1/s1
• InChIKey: XZIKNGRCRMMTDZ-CLRKRMAQSA-N
• XLogP: 5.76
• TPSA: 120.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.87
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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 89436285) is [(1S,4R,5R,6R,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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(N)=O)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CCC4C(C)(C)[C@@H](OC(=O)N5CCOCC5)CC[C@@]45C[C@@]35CC[C@]21C.

What is the InChIKey of [(1S,4R,5R,6R,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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 XZIKNGRCRMMTDZ-CLRKRMAQSA-N. The full InChI is InChI=1S/C36H58N2O7/c1-20(2)27(45-30(37)40)22-18-21(3)26-28(43-22)29(39)34(7)24-9-8-23-32(4,5)25(44-31(41)38-14-16-42-17-15-38)10-11-35(23)19-36(24,35)13-12-33(26,34)6/h20-29,39H,8-19H2,1-7H3,(H2,37,40)/t21-,22?,23?,24?,25+,26+,27-,28?,29+,33-,34-,35-,36+/m1/s1.

What are the key properties of [(1S,4R,5R,6R,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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 630.87 g/mol, XLogP of 5.76, 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,18S,21R)-8-[(1R)-1-carbamoyloxy-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 89436285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).