4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid

C48H58O15 — CID 155528175

About 4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid

4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid (PubChem CID 155528175) has the molecular formula C48H58O15 and a molecular weight of 874.98 g/mol. Its IUPAC name is 4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 155528175
• Molecular Formula: C48H58O15
• Molecular Weight: 874.98 g/mol
• Exact Mass: 874.38
• IUPAC Name: 4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid
• SMILES: C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(COC(=O)CCC(=O)O)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1OC(=O)c1ccccc1)[C@H](C)CCCCCCC5O)O2
• InChI: InChI=1S/C48H58O15/c1-26(2)44-23-31(24-57-41(53)29-16-10-7-11-17-29)47-36-39(44)61-48(62-44,63-47)32(49)20-14-6-5-9-15-27(3)35-28(4)38(59-42(54)30-18-12-8-13-19-30)46(56,37(35)47)43(55)45(40(36)60-45)25-58-34(52)22-21-33(50)51/h7-8,10-13,16-19,27-28,31-32,35-40,43,49,55-56H,1,5-6,9,14-15,20-25H2,2-4H3,(H,50,51)/t27-,28+,31+,32?,35+,36-,37-,38+,39-,40+,43-,44-,45+,46-,47-,48?/m1/s1
• InChIKey: NETSGEFBXCCPQP-NEZSDOPHSA-N
• XLogP: 4.74
• TPSA: 217.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.98
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid (CID 155528175) is 4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid is C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(COC(=O)CCC(=O)O)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1OC(=O)c1ccccc1)[C@H](C)CCCCCCC5O)O2.

What is the InChIKey of 4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid?

The InChIKey is NETSGEFBXCCPQP-NEZSDOPHSA-N. The full InChI is InChI=1S/C48H58O15/c1-26(2)44-23-31(24-57-41(53)29-16-10-7-11-17-29)47-36-39(44)61-48(62-44,63-47)32(49)20-14-6-5-9-15-27(3)35-28(4)38(59-42(54)30-18-12-8-13-19-30)46(56,37(35)47)43(55)45(40(36)60-45)25-58-34(52)22-21-33(50)51/h7-8,10-13,16-19,27-28,31-32,35-40,43,49,55-56H,1,5-6,9,14-15,20-25H2,2-4H3,(H,50,51)/t27-,28+,31+,32?,35+,36-,37-,38+,39-,40+,43-,44-,45+,46-,47-,48?/m1/s1.

What are the key properties of 4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid?

4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 874.98 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-12-benzoyloxy-2-(benzoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 155528175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).