[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate

C68H60Cl3N3O20 — CID 134536024

About [2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate

[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate (PubChem CID 134536024) has the molecular formula C68H60Cl3N3O20 and a molecular weight of 1345.59 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate.

Molecular Properties

• Compound Name: [2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate
• PubChem CID: 134536024
• Molecular Formula: C68H60Cl3N3O20
• Molecular Weight: 1345.59 g/mol
• Exact Mass: 1343.28
• IUPAC Name: [2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate
• SMILES: CCOC(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3Cl)oc2c1[C@H]1CCN(Oc2cc(OC(=O)OC)c([C@H]3CCN(Oc4cc(OC(C)=O)c([C@H]5CCN(C)C[C@H]5O)c5oc(-c6ccccc6Cl)cc(=O)c45)C[C@H]3O)c3oc(-c4ccccc4Cl)cc(=O)c23)C[C@H]1O
• InChI: InChI=1S/C68H60Cl3N3O20/c1-5-86-68(84)92-53-27-44(77)61-43(76)24-50(34-12-6-9-15-40(34)69)88-64(61)58(53)38-19-22-74(31-48(38)81)94-57-29-55(91-67(83)85-4)60(66-63(57)46(79)26-52(90-66)36-14-8-11-17-42(36)71)39-20-23-73(32-49(39)82)93-56-28-54(87-33(2)75)59(37-18-21-72(3)30-47(37)80)65-62(56)45(78)25-51(89-65)35-13-7-10-16-41(35)70/h6-17,24-29,37-39,47-49,77,80-82H,5,18-23,30-32H2,1-4H3/t37-,38-,39-,47+,48+,49+/m0/s1
• InChIKey: ZPBUTXXMPXFXJA-GCIBOFKNSA-N
• XLogP: 11.35
• TPSA: 297.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.59
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate?

The IUPAC name of [2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate (CID 134536024) is [2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate.

What is the SMILES notation for [2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate?

The canonical SMILES for [2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate is CCOC(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3Cl)oc2c1[C@H]1CCN(Oc2cc(OC(=O)OC)c([C@H]3CCN(Oc4cc(OC(C)=O)c([C@H]5CCN(C)C[C@H]5O)c5oc(-c6ccccc6Cl)cc(=O)c45)C[C@H]3O)c3oc(-c4ccccc4Cl)cc(=O)c23)C[C@H]1O.

What is the InChIKey of [2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate?

The InChIKey is ZPBUTXXMPXFXJA-GCIBOFKNSA-N. The full InChI is InChI=1S/C68H60Cl3N3O20/c1-5-86-68(84)92-53-27-44(77)61-43(76)24-50(34-12-6-9-15-40(34)69)88-64(61)58(53)38-19-22-74(31-48(38)81)94-57-29-55(91-67(83)85-4)60(66-63(57)46(79)26-52(90-66)36-14-8-11-17-42(36)71)39-20-23-73(32-49(39)82)93-56-28-54(87-33(2)75)59(37-18-21-72(3)30-47(37)80)65-62(56)45(78)25-51(89-65)35-13-7-10-16-41(35)70/h6-17,24-29,37-39,47-49,77,80-82H,5,18-23,30-32H2,1-4H3/t37-,38-,39-,47+,48+,49+/m0/s1.

What are the key properties of [2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate?

[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate has a molecular weight of 1345.59 g/mol, XLogP of 11.35, 14 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-5-[(3S,4R)-4-[2-(2-chlorophenyl)-7-ethoxycarbonyloxy-5-hydroxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-7-methoxycarbonyloxy-4-oxochromen-8-yl]-3-hydroxypiperidin-1-yl]oxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 134536024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).