[(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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

C35H58N2O7 — CID 58469956

About [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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 58469956) has the molecular formula C35H58N2O7 and a molecular weight of 618.86 g/mol. Its IUPAC name is [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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: 58469956
• Molecular Formula: C35H58N2O7
• Molecular Weight: 618.86 g/mol
• Exact Mass: 618.42
• IUPAC Name: [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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
• SMILES: CC(=O)O[C@@H]([C@H]1CC(C)C2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C35H58N2O7/c1-19-17-21(28(31(5,6)41)42-20(2)38)43-26-25(19)32(7)13-14-35-18-34(35)12-11-24(44-29(40)37-16-15-36)30(3,4)22(34)9-10-23(35)33(32,8)27(26)39/h19,21-28,39,41H,9-18,36H2,1-8H3,(H,37,40)/t19?,21-,22+,23+,24+,25?,26+,27+,28+,32-,33-,34?,35+/m1/s1
• InChIKey: ORVBXWZUDOONEJ-QETSGURSSA-N
• XLogP: 4.56
• TPSA: 140.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.86
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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 58469956) is [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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]1CC(C)C2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)NCCN)CCC45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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 ORVBXWZUDOONEJ-QETSGURSSA-N. The full InChI is InChI=1S/C35H58N2O7/c1-19-17-21(28(31(5,6)41)42-20(2)38)43-26-25(19)32(7)13-14-35-18-34(35)12-11-24(44-29(40)37-16-15-36)30(3,4)22(34)9-10-23(35)33(32,8)27(26)39/h19,21-28,39,41H,9-18,36H2,1-8H3,(H,37,40)/t19?,21-,22+,23+,24+,25?,26+,27+,28+,32-,33-,34?,35+/m1/s1.

What are the key properties of [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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 618.86 g/mol, XLogP of 4.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-18-(2-aminoethylcarbamoyloxy)-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 58469956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).