[(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol

C37H61N3O6S — CID 144551143

About [(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol

[(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol (PubChem CID 144551143) has the molecular formula C37H61N3O6S and a molecular weight of 675.98 g/mol. Its IUPAC name is [(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol.

Molecular Properties

• Compound Name: [(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol
• PubChem CID: 144551143
• Molecular Formula: C37H61N3O6S
• Molecular Weight: 675.98 g/mol
• Exact Mass: 675.43
• IUPAC Name: [(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol
• SMILES: CC(C)[C@@H](OC(=O)N1CCC1)C1CCC2C(C[C@@]3(C)C4CC[C@H]5C(C)(C)[C@@H](OC(=O)NC6CNC6)CC[C@@]56C[C@@]46CC[C@]23S)O1.CO
• InChI: InChI=1S/C36H57N3O5S.CH4O/c1-21(2)29(44-31(41)39-15-6-16-39)24-8-7-23-25(42-24)17-33(5)27-10-9-26-32(3,4)28(43-30(40)38-22-18-37-19-22)11-12-34(26)20-35(27,34)13-14-36(23,33)45;1-2/h21-29,37,45H,6-20H2,1-5H3,(H,38,40);2H,1H3/t23?,24?,25?,26-,27?,28-,29+,33-,34+,35-,36-;/m0./s1
• InChIKey: DPBPBHUJLXVIMS-FQDQWNHXSA-N
• XLogP: 5.79
• TPSA: 109.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.98
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol?

The IUPAC name of [(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol (CID 144551143) is [(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol.

What is the SMILES notation for [(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol?

The canonical SMILES for [(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol is CC(C)[C@@H](OC(=O)N1CCC1)C1CCC2C(C[C@@]3(C)C4CC[C@H]5C(C)(C)[C@@H](OC(=O)NC6CNC6)CC[C@@]56C[C@@]46CC[C@]23S)O1.CO.

What is the InChIKey of [(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol?

The InChIKey is DPBPBHUJLXVIMS-FQDQWNHXSA-N. The full InChI is InChI=1S/C36H57N3O5S.CH4O/c1-21(2)29(44-31(41)39-15-6-16-39)24-8-7-23-25(42-24)17-33(5)27-10-9-26-32(3,4)28(43-30(40)38-22-18-37-19-22)11-12-34(26)20-35(27,34)13-14-36(23,33)45;1-2/h21-29,37,45H,6-20H2,1-5H3,(H,38,40);2H,1H3/t23?,24?,25?,26-,27?,28-,29+,33-,34+,35-,36-;/m0./s1.

What are the key properties of [(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol?

[(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol has a molecular weight of 675.98 g/mol, XLogP of 5.79, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol is sourced from PubChem (CID 144551143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).