[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate

C39H62N2O7 — CID 58468713

About [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate (PubChem CID 58468713) has the molecular formula C39H62N2O7 and a molecular weight of 670.93 g/mol. Its IUPAC name is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate
• PubChem CID: 58468713
• Molecular Formula: C39H62N2O7
• Molecular Weight: 670.93 g/mol
• Exact Mass: 670.46
• IUPAC Name: [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate
• SMILES: C[C@@H]1C[C@H](COC(=O)N(C)C)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C39H62N2O7/c1-23-18-25(21-46-34(44)40(6)7)47-32-31(23)36(4)14-15-39-22-38(39)13-12-28(35(2,3)26(38)10-11-27(39)37(36,5)33(32)43)48-30-20-41(16-17-45-30)29(42)19-24-8-9-24/h23-28,30-33,43H,8-22H2,1-7H3/t23-,25-,26+,27+,28+,30+,31+,32+,33+,36-,37-,38-,39+/m1/s1
• InChIKey: ZIROPODISYXNPZ-MOZQUZFKSA-N
• XLogP: 5.87
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.93
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate?

The IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate (CID 58468713) is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate.

What is the SMILES notation for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate?

The canonical SMILES for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate is C[C@@H]1C[C@H](COC(=O)N(C)C)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.

What is the InChIKey of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate?

The InChIKey is ZIROPODISYXNPZ-MOZQUZFKSA-N. The full InChI is InChI=1S/C39H62N2O7/c1-23-18-25(21-46-34(44)40(6)7)47-32-31(23)36(4)14-15-39-22-38(39)13-12-28(35(2,3)26(38)10-11-27(39)37(36,5)33(32)43)48-30-20-41(16-17-45-30)29(42)19-24-8-9-24/h23-28,30-33,43H,8-22H2,1-7H3/t23-,25-,26+,27+,28+,30+,31+,32+,33+,36-,37-,38-,39+/m1/s1.

What are the key properties of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate?

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate has a molecular weight of 670.93 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 58468713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).