[(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate

C41H69NO7 — CID 122663722

About [(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate

[(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate (PubChem CID 122663722) has the molecular formula C41H69NO7 and a molecular weight of 688.00 g/mol. Its IUPAC name is [(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate
• PubChem CID: 122663722
• Molecular Formula: C41H69NO7
• Molecular Weight: 688.00 g/mol
• Exact Mass: 687.51
• IUPAC Name: [(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate
• SMILES: CC(C)C(C)C(=O)O[C@H]1CC2C3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24C)C[C@@]32CC[C@H](OC(=O)C(N)C(C)C)C(C)(C)[C@H]12
• InChI: InChI=1S/C41H69NO7/c1-22(2)24(5)33(44)47-26-19-27-38(11)20-25(43)31(39(12)15-13-29(49-39)36(8,9)46)37(38,10)17-18-40(27)21-41(40)16-14-28(35(6,7)32(26)41)48-34(45)30(42)23(3)4/h22-32,43,46H,13-21,42H2,1-12H3/t24?,25-,26-,27?,28-,29-,30?,31-,32-,37+,38-,39+,40?,41+/m0/s1
• InChIKey: VMRFVSYEIUPIMN-CLTGULPUSA-N
• XLogP: 6.81
• TPSA: 128.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.00
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate?

The IUPAC name of [(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate (CID 122663722) is [(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate.

What is the SMILES notation for [(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate?

The canonical SMILES for [(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate is CC(C)C(C)C(=O)O[C@H]1CC2C3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24C)C[C@@]32CC[C@H](OC(=O)C(N)C(C)C)C(C)(C)[C@H]12.

What is the InChIKey of [(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate?

The InChIKey is VMRFVSYEIUPIMN-CLTGULPUSA-N. The full InChI is InChI=1S/C41H69NO7/c1-22(2)24(5)33(44)47-26-19-27-38(11)20-25(43)31(39(12)15-13-29(49-39)36(8,9)46)37(38,10)17-18-40(27)21-41(40)16-14-28(35(6,7)32(26)41)48-34(45)30(42)23(3)4/h22-32,43,46H,13-21,42H2,1-12H3/t24?,25-,26-,27?,28-,29-,30?,31-,32-,37+,38-,39+,40?,41+/m0/s1.

What are the key properties of [(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate?

[(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate has a molecular weight of 688.00 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate is sourced from PubChem (CID 122663722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).