(2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid

C51H62O18 — CID 88902112

About (2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid

(2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid (PubChem CID 88902112) has the molecular formula C51H62O18 and a molecular weight of 963.04 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
• PubChem CID: 88902112
• Molecular Formula: C51H62O18
• Molecular Weight: 963.04 g/mol
• Exact Mass: 962.39
• IUPAC Name: (2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
• SMILES: COC(=O)C1CC(C)C(OC2OC(C)C(O)C(O)C2O)C(OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1
• InChI: InChI=1S/C51H62O18/c1-28-24-34(46(57)61-3)26-35(41(28)69-50-40(54)39(53)38(52)29(2)63-50)65-51-44(68-49(60)33-22-14-7-15-23-33)43(64-36(45(55)56)25-30-16-8-4-9-17-30)42(67-48(59)32-20-12-6-13-21-32)37(66-51)27-62-47(58)31-18-10-5-11-19-31/h5-7,10-15,18-23,28-30,34-44,50-54H,4,8-9,16-17,24-27H2,1-3H3,(H,55,56)/t28?,29?,34?,35?,36-,37?,38?,39?,40?,41?,42?,43?,44?,50?,51?/m0/s1
• InChIKey: VTUXNUOZSOYVIL-SUSCWERHSA-N
• XLogP: 4.65
• TPSA: 249.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.04
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid?

The IUPAC name of (2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid (CID 88902112) is (2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid?

The canonical SMILES for (2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid is COC(=O)C1CC(C)C(OC2OC(C)C(O)C(O)C2O)C(OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1.

What is the InChIKey of (2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid?

The InChIKey is VTUXNUOZSOYVIL-SUSCWERHSA-N. The full InChI is InChI=1S/C51H62O18/c1-28-24-34(46(57)61-3)26-35(41(28)69-50-40(54)39(53)38(52)29(2)63-50)65-51-44(68-49(60)33-22-14-7-15-23-33)43(64-36(45(55)56)25-30-16-8-4-9-17-30)42(67-48(59)32-20-12-6-13-21-32)37(66-51)27-62-47(58)31-18-10-5-11-19-31/h5-7,10-15,18-23,28-30,34-44,50-54H,4,8-9,16-17,24-27H2,1-3H3,(H,55,56)/t28?,29?,34?,35?,36-,37?,38?,39?,40?,41?,42?,43?,44?,50?,51?/m0/s1.

What are the key properties of (2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid?

(2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid has a molecular weight of 963.04 g/mol, XLogP of 4.65, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexyl-2-[3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[5-methoxycarbonyl-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 88902112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).