1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride

C80H135ClN2O18 — CID 158167866

About 1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride

1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride (PubChem CID 158167866) has the molecular formula C80H135ClN2O18 and a molecular weight of 1448.41 g/mol. Its IUPAC name is 1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride.

Molecular Properties

• Compound Name: 1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride
• PubChem CID: 158167866
• Molecular Formula: C80H135ClN2O18
• Molecular Weight: 1448.41 g/mol
• Exact Mass: 1446.94
• IUPAC Name: 1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride
• 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](O[C@@H](C=O)OCC=O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.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](O[C@H]5CN(CC(C)(C)O)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.CC(C)(O)CN.Cl
• InChI: InChI=1S/C40H67NO8.C36H56O9.C4H11NO.ClH/c1-23-19-25(33(36(7,8)45)47-24(2)42)48-31-30(23)37(9)15-16-40-21-39(40)14-13-28(49-29-20-41(17-18-46-29)22-34(3,4)44)35(5,6)26(39)11-12-27(40)38(37,10)32(31)43;1-20-17-22(30(32(5,6)41)43-21(2)39)44-28-27(20)33(7)13-14-36-19-35(36)12-11-25(45-26(18-38)42-16-15-37)31(3,4)23(35)9-10-24(36)34(33,8)29(28)40;1-4(2,6)3-5;/h23,25-33,43-45H,11-22H2,1-10H3;15,18,20,22-30,40-41H,9-14,16-17,19H2,1-8H3;6H,3,5H2,1-2H3;1H/t23?,25-,26+,27+,28+,29+,30?,31+,32+,33+,37-,38-,39-,40+;20?,22-,23+,24+,25+,26+,27?,28+,29+,30+,33-,34-,35-,36+;;/m11../s1
• InChIKey: HDWNESVXUKRYMQ-CEBLCZEWSA-N
• XLogP: 10.08
• TPSA: 292.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1448.41
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride?

The IUPAC name of 1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride (CID 158167866) is 1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride.

What is the SMILES notation for 1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride?

The canonical SMILES for 1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride 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](O[C@@H](C=O)OCC=O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.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](O[C@H]5CN(CC(C)(C)O)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.CC(C)(O)CN.Cl.

What is the InChIKey of 1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride?

The InChIKey is HDWNESVXUKRYMQ-CEBLCZEWSA-N. The full InChI is InChI=1S/C40H67NO8.C36H56O9.C4H11NO.ClH/c1-23-19-25(33(36(7,8)45)47-24(2)42)48-31-30(23)37(9)15-16-40-21-39(40)14-13-28(49-29-20-41(17-18-46-29)22-34(3,4)44)35(5,6)26(39)11-12-27(40)38(37,10)32(31)43;1-20-17-22(30(32(5,6)41)43-21(2)39)44-28-27(20)33(7)13-14-36-19-35(36)12-11-25(45-26(18-38)42-16-15-37)31(3,4)23(35)9-10-24(36)34(33,8)29(28)40;1-4(2,6)3-5;/h23,25-33,43-45H,11-22H2,1-10H3;15,18,20,22-30,40-41H,9-14,16-17,19H2,1-8H3;6H,3,5H2,1-2H3;1H/t23?,25-,26+,27+,28+,29+,30?,31+,32+,33+,37-,38-,39-,40+;20?,22-,23+,24+,25+,26+,27?,28+,29+,30+,33-,34-,35-,36+;;/m11../s1.

What are the key properties of 1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride?

1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride has a molecular weight of 1448.41 g/mol, XLogP of 10.08, 17 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-2-methylpropan-2-ol;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[(2S)-4-(2-hydroxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;[(1S)-2-hydroxy-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;hydrochloride is sourced from PubChem (CID 158167866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).