(1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

C32H56N2O5 — CID 163836358

About (1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

(1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (PubChem CID 163836358) has the molecular formula C32H56N2O5 and a molecular weight of 548.81 g/mol. Its IUPAC name is (1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.

Molecular Properties

• Compound Name: (1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
• PubChem CID: 163836358
• Molecular Formula: C32H56N2O5
• Molecular Weight: 548.81 g/mol
• Exact Mass: 548.42
• IUPAC Name: (1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
• SMILES: CCO[C@@H]([C@H]1CN[C@]2(CC)[C@H](O1)[C@H](O)[C@@]1(N)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45[C@@H](C)[C@@]35CC[C@@]12C)C(C)(C)O
• InChI: InChI=1S/C32H56N2O5/c1-9-31-25(39-19(17-34-31)24(38-10-2)27(6,7)37)23(36)32(33)21-12-11-20-26(4,5)22(35)13-14-29(20)18(3)30(21,29)16-15-28(31,32)8/h18-25,34-37H,9-17,33H2,1-8H3/t18-,19-,20+,21-,22+,23+,24+,25-,28-,29-,30+,31-,32+/m1/s1
• InChIKey: OIBKKODCCLBKDG-UGCNIFKHSA-N
• XLogP: 3.37
• TPSA: 117.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.81
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?

The IUPAC name of (1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (CID 163836358) is (1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.

What is the SMILES notation for (1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?

The canonical SMILES for (1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is CCO[C@@H]([C@H]1CN[C@]2(CC)[C@H](O1)[C@H](O)[C@@]1(N)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45[C@@H](C)[C@@]35CC[C@@]12C)C(C)(C)O.

What is the InChIKey of (1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?

The InChIKey is OIBKKODCCLBKDG-UGCNIFKHSA-N. The full InChI is InChI=1S/C32H56N2O5/c1-9-31-25(39-19(17-34-31)24(38-10-2)27(6,7)37)23(36)32(33)21-12-11-20-26(4,5)22(35)13-14-29(20)18(3)30(21,29)16-15-28(31,32)8/h18-25,34-37H,9-17,33H2,1-8H3/t18-,19-,20+,21-,22+,23+,24+,25-,28-,29-,30+,31-,32+/m1/s1.

What are the key properties of (1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?

(1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol has a molecular weight of 548.81 g/mol, XLogP of 3.37, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5S,8R,10S,11R,12R,13R,16R,18S,21R,22R)-12-amino-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-5-ethyl-4,17,17,22-tetramethyl-9-oxa-6-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is sourced from PubChem (CID 163836358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).