[(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate

C42H72N2O6 — CID 122433131

About [(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate

[(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate (PubChem CID 122433131) has the molecular formula C42H72N2O6 and a molecular weight of 701.05 g/mol. Its IUPAC name is [(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate
• PubChem CID: 122433131
• Molecular Formula: C42H72N2O6
• Molecular Weight: 701.05 g/mol
• Exact Mass: 700.54
• IUPAC Name: [(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)CC[C@H]1CCC23CC24CC[C@]2(C)[C@@H]([C@@]5(C)CCC(C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)C4C[C@H](OC(=O)C(N)C(C)C)[C@H]3C1(C)C
• InChI: InChI=1S/C42H72N2O6/c1-23(2)31(43)26(45)13-12-25-14-17-42-22-41(42)19-18-38(9)33(40(11)16-15-30(50-40)37(7,8)48)27(46)21-39(38,10)29(41)20-28(34(42)36(25,5)6)49-35(47)32(44)24(3)4/h23-25,27-34,46,48H,12-22,43-44H2,1-11H3/t25-,27-,28-,29?,30?,31?,32?,33-,34-,38+,39-,40+,41?,42?/m0/s1
• InChIKey: LXUQBMHKNMLBFE-MHUOIPMPSA-N
• XLogP: 6.56
• TPSA: 145.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.05
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate?

The IUPAC name of [(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate (CID 122433131) is [(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate.

What is the SMILES notation for [(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate?

The canonical SMILES for [(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate is CC(C)C(N)C(=O)CC[C@H]1CCC23CC24CC[C@]2(C)[C@@H]([C@@]5(C)CCC(C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)C4C[C@H](OC(=O)C(N)C(C)C)[C@H]3C1(C)C.

What is the InChIKey of [(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate?

The InChIKey is LXUQBMHKNMLBFE-MHUOIPMPSA-N. The full InChI is InChI=1S/C42H72N2O6/c1-23(2)31(43)26(45)13-12-25-14-17-42-22-41(42)19-18-38(9)33(40(11)16-15-30(50-40)37(7,8)48)27(46)21-39(38,10)29(41)20-28(34(42)36(25,5)6)49-35(47)32(44)24(3)4/h23-25,27-34,46,48H,12-22,43-44H2,1-11H3/t25-,27-,28-,29?,30?,31?,32?,33-,34-,38+,39-,40+,41?,42?/m0/s1.

What are the key properties of [(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate?

[(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate has a molecular weight of 701.05 g/mol, XLogP of 6.56, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,8S,9S,12S,14S,15R,16R)-6-(4-amino-5-methyl-3-oxohexyl)-14-hydroxy-15-[(2R)-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-amino-3-methylbutanoate is sourced from PubChem (CID 122433131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).