[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate

C39H70N2O9 — CID 163127593

IUPAC[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate
SMILESCOCC[C@H]1[C@@H]2CC[C@@H](C(C)C)[C@H](C2)C[C@@H]([C@@H](C[C@@H](CCC2CC(OCCO)C(O)CC2C2CCNC(N)C2)OC(C)=O)OC(C)=O)C[C@H]1O
InChIInChI=1S/C39H70N2O9/c1-23(2)32-9-7-26-16-29(32)17-30(18-35(45)33(26)11-14-47-5)37(50-25(4)44)21-31(49-24(3)43)8-6-27-19-38(48-15-13-42)36(46)22-34(27)28-10-12-41-39(40)20-28/h23,26-39,41-42,45-46H,6-22,40H2,1-5H3/t26-,27?,28?,29-,30-,31-,32+,33+,34?,35-,36?,37-,38?,39?/m1/s1
InChIKeyGUVPUBRKIRLCTG-PVPYXZMMSA-N
MW710.99 g/mol
LogP4.18
Rot. Bonds16

About [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate

[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate (PubChem CID 163127593) has the molecular formula C39H70N2O9 and a molecular weight of 710.99 g/mol. Its IUPAC name is [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate
PubChem CID163127593
Molecular FormulaC39H70N2O9
Molecular Weight710.99 g/mol
Exact Mass710.51
IUPAC Name[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate
SMILESCOCC[C@H]1[C@@H]2CC[C@@H](C(C)C)[C@H](C2)C[C@@H]([C@@H](C[C@@H](CCC2CC(OCCO)C(O)CC2C2CCNC(N)C2)OC(C)=O)OC(C)=O)C[C@H]1O
InChIInChI=1S/C39H70N2O9/c1-23(2)32-9-7-26-16-29(32)17-30(18-35(45)33(26)11-14-47-5)37(50-25(4)44)21-31(49-24(3)43)8-6-27-19-38(48-15-13-42)36(46)22-34(27)28-10-12-41-39(40)20-28/h23,26-39,41-42,45-46H,6-22,40H2,1-5H3/t26-,27?,28?,29-,30-,31-,32+,33+,34?,35-,36?,37-,38?,39?/m1/s1
InChIKeyGUVPUBRKIRLCTG-PVPYXZMMSA-N
XLogP4.18
TPSA169.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.99
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate?
The IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate (CID 163127593) is [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate.
What is the SMILES notation for [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate?
The canonical SMILES for [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate is COCC[C@H]1[C@@H]2CC[C@@H](C(C)C)[C@H](C2)C[C@@H]([C@@H](C[C@@H](CCC2CC(OCCO)C(O)CC2C2CCNC(N)C2)OC(C)=O)OC(C)=O)C[C@H]1O.
What is the InChIKey of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate?
The InChIKey is GUVPUBRKIRLCTG-PVPYXZMMSA-N. The full InChI is InChI=1S/C39H70N2O9/c1-23(2)32-9-7-26-16-29(32)17-30(18-35(45)33(26)11-14-47-5)37(50-25(4)44)21-31(49-24(3)43)8-6-27-19-38(48-15-13-42)36(46)22-34(27)28-10-12-41-39(40)20-28/h23,26-39,41-42,45-46H,6-22,40H2,1-5H3/t26-,27?,28?,29-,30-,31-,32+,33+,34?,35-,36?,37-,38?,39?/m1/s1.
What are the key properties of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate?
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate has a molecular weight of 710.99 g/mol, XLogP of 4.18, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate is sourced from PubChem (CID 163127593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).