[3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride

C33H46Cl2N2O13 — CID 175674317

About [3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride

[3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride (PubChem CID 175674317) has the molecular formula C33H46Cl2N2O13 and a molecular weight of 749.64 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride
• PubChem CID: 175674317
• Molecular Formula: C33H46Cl2N2O13
• Molecular Weight: 749.64 g/mol
• Exact Mass: 748.24
• IUPAC Name: [3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride
• SMILES: Cl.O=C(COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C33H45ClN2O13.ClH/c34-21-8-6-20(7-9-21)25(19-4-2-1-3-5-19)36-12-10-35(11-13-36)14-15-45-18-24(38)46-17-23-26(39)27(40)30(43)33(48-23)49-31-22(16-37)47-32(44)29(42)28(31)41;/h1-9,22-23,25-33,37,39-44H,10-18H2;1H
• InChIKey: DYNTWCUPSOJNST-UHFFFAOYSA-N
• XLogP: -1.35
• TPSA: 211.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.64
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride?

The IUPAC name of [3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride (CID 175674317) is [3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride.

What is the SMILES notation for [3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride?

The canonical SMILES for [3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride is Cl.O=C(COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride?

The InChIKey is DYNTWCUPSOJNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN2O13.ClH/c34-21-8-6-20(7-9-21)25(19-4-2-1-3-5-19)36-12-10-35(11-13-36)14-15-45-18-24(38)46-17-23-26(39)27(40)30(43)33(48-23)49-31-22(16-37)47-32(44)29(42)28(31)41;/h1-9,22-23,25-33,37,39-44H,10-18H2;1H.

What are the key properties of [3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride?

[3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride has a molecular weight of 749.64 g/mol, XLogP of -1.35, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate;hydrochloride is sourced from PubChem (CID 175674317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).