[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate

C40H70N2O8 — CID 163130096

IUPAC[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate
SMILESCOC1CCC2CC(C(C)C)C3CC(C(CC(CCC4CC(OC)C(O)CC4C4CCNC(N)C4)OC(C)=O)OC(C)=O)CC(O)C(C1)C2C3
InChIInChI=1S/C40H70N2O8/c1-22(2)32-14-25-7-9-30(47-5)19-35-34(25)15-28(32)13-29(16-36(35)45)38(50-24(4)44)20-31(49-23(3)43)10-8-26-17-39(48-6)37(46)21-33(26)27-11-12-42-40(41)18-27/h22,25-40,42,45-46H,7-21,41H2,1-6H3
InChIKeyKOYFXVKEEXSNPC-UHFFFAOYSA-N
MW707.01 g/mol
LogP5.21
Rot. Bonds12

About [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate

[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate (PubChem CID 163130096) has the molecular formula C40H70N2O8 and a molecular weight of 707.01 g/mol. Its IUPAC name is [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate
PubChem CID163130096
Molecular FormulaC40H70N2O8
Molecular Weight707.01 g/mol
Exact Mass706.51
IUPAC Name[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate
SMILESCOC1CCC2CC(C(C)C)C3CC(C(CC(CCC4CC(OC)C(O)CC4C4CCNC(N)C4)OC(C)=O)OC(C)=O)CC(O)C(C1)C2C3
InChIInChI=1S/C40H70N2O8/c1-22(2)32-14-25-7-9-30(47-5)19-35-34(25)15-28(32)13-29(16-36(35)45)38(50-24(4)44)20-31(49-23(3)43)10-8-26-17-39(48-6)37(46)21-33(26)27-11-12-42-40(41)18-27/h22,25-40,42,45-46H,7-21,41H2,1-6H3
InChIKeyKOYFXVKEEXSNPC-UHFFFAOYSA-N
XLogP5.21
TPSA149.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.01
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate
CID 163173315
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate
CID 163127780
[(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
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-hydroxycyclooctyl]pentan-3-yl] acetate
CID 163155957
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate
CID 163129747
[5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
CID 163119013
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate
CID 163119471
[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate
CID 163173314
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
CID 163153388
[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate
CID 163155954
[(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate
CID 163169062
[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate
CID 162791990

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate?
The IUPAC name of [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate (CID 163130096) is [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate.
What is the SMILES notation for [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate?
The canonical SMILES for [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate is COC1CCC2CC(C(C)C)C3CC(C(CC(CCC4CC(OC)C(O)CC4C4CCNC(N)C4)OC(C)=O)OC(C)=O)CC(O)C(C1)C2C3.
What is the InChIKey of [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate?
The InChIKey is KOYFXVKEEXSNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70N2O8/c1-22(2)32-14-25-7-9-30(47-5)19-35-34(25)15-28(32)13-29(16-36(35)45)38(50-24(4)44)20-31(49-23(3)43)10-8-26-17-39(48-6)37(46)21-33(26)27-11-12-42-40(41)18-27/h22,25-40,42,45-46H,7-21,41H2,1-6H3.
What are the key properties of [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate?
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate has a molecular weight of 707.01 g/mol, XLogP of 5.21, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate is sourced from PubChem (CID 163130096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).