[4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate

C46H66N2O18 — CID 91587904

About [4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate

[4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate (PubChem CID 91587904) has the molecular formula C46H66N2O18 and a molecular weight of 935.03 g/mol. Its IUPAC name is [4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate
• PubChem CID: 91587904
• Molecular Formula: C46H66N2O18
• Molecular Weight: 935.03 g/mol
• Exact Mass: 934.43
• IUPAC Name: [4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate
• SMILES: CCCC1C=CC(NC(=O)OCc2ccccc2)C(OC2C(C)CC(C)C(OC(C)=O)C2OC2OC(COC(C)=O)C(OC3OC(CN)C(OC(C)=O)C(OC(C)=O)C3C)C2OC(C)=O)O1
• InChI: InChI=1S/C46H66N2O18/c1-10-14-32-17-18-33(48-46(54)56-21-31-15-12-11-13-16-31)44(61-32)64-37-24(3)19-23(2)36(57-27(6)50)41(37)66-45-42(60-30(9)53)40(35(63-45)22-55-26(5)49)65-43-25(4)38(58-28(7)51)39(59-29(8)52)34(20-47)62-43/h11-13,15-18,23-25,32-45H,10,14,19-22,47H2,1-9H3,(H,48,54)
• InChIKey: FFUPEKUIMBNJAS-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 251.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.03
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate?

The IUPAC name of [4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate (CID 91587904) is [4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate is CCCC1C=CC(NC(=O)OCc2ccccc2)C(OC2C(C)CC(C)C(OC(C)=O)C2OC2OC(COC(C)=O)C(OC3OC(CN)C(OC(C)=O)C(OC(C)=O)C3C)C2OC(C)=O)O1.

What is the InChIKey of [4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate?

The InChIKey is FFUPEKUIMBNJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N2O18/c1-10-14-32-17-18-33(48-46(54)56-21-31-15-12-11-13-16-31)44(61-32)64-37-24(3)19-23(2)36(57-27(6)50)41(37)66-45-42(60-30(9)53)40(35(63-45)22-55-26(5)49)65-43-25(4)38(58-28(7)51)39(59-29(8)52)34(20-47)62-43/h11-13,15-18,23-25,32-45H,10,14,19-22,47H2,1-9H3,(H,48,54).

What are the key properties of [4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate?

[4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate has a molecular weight of 935.03 g/mol, XLogP of 3.53, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-5-[2-acetyloxy-3,5-dimethyl-6-[[3-(phenylmethoxycarbonylamino)-6-propyl-3,6-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxy-3-[4,5-diacetyloxy-6-(aminomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 91587904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).