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]-3,3-dimethyl-4-oxobutanoic acid

C50H62O15 — CID 155566750

IUPAC4-[[(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]-3,3-dimethyl-4-oxobutanoic acid
SMILESC=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)C(C)(C)CC(=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
InChIInChI=1S/C50H62O15/c1-27(2)46-23-32(25-59-41(54)30-18-12-9-13-19-30)49-36-39(46)63-50(64-46,65-49)33(51)22-16-8-7-11-17-28(3)35-29(4)38(61-42(55)31-20-14-10-15-21-31)48(58,37(35)49)43(56)47(40(36)62-47)26-60-44(57)45(5,6)24-34(52)53/h9-10,12-15,18-21,28-29,32-33,35-40,43,51,56,58H,1,7-8,11,16-17,22-26H2,2-6H3,(H,52,53)/t28-,29+,32+,33?,35+,36-,37-,38+,39-,40+,43-,46-,47+,48-,49-,50?/m1/s1
InChIKeyZTXYFRBXYFXAOV-MKJALVLUSA-N
MW903.03 g/mol
LogP5.38
Rot. Bonds11

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]-3,3-dimethyl-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]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 155566750) has the molecular formula C50H62O15 and a molecular weight of 903.03 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]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(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]-3,3-dimethyl-4-oxobutanoic acid
PubChem CID155566750
Molecular FormulaC50H62O15
Molecular Weight903.03 g/mol
Exact Mass902.41
IUPAC Name4-[[(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]-3,3-dimethyl-4-oxobutanoic acid
SMILESC=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)C(C)(C)CC(=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
InChIInChI=1S/C50H62O15/c1-27(2)46-23-32(25-59-41(54)30-18-12-9-13-19-30)49-36-39(46)63-50(64-46,65-49)33(51)22-16-8-7-11-17-28(3)35-29(4)38(61-42(55)31-20-14-10-15-21-31)48(58,37(35)49)43(56)47(40(36)62-47)26-60-44(57)45(5,6)24-34(52)53/h9-10,12-15,18-21,28-29,32-33,35-40,43,51,56,58H,1,7-8,11,16-17,22-26H2,2-6H3,(H,52,53)/t28-,29+,32+,33?,35+,36-,37-,38+,39-,40+,43-,46-,47+,48-,49-,50?/m1/s1
InChIKeyZTXYFRBXYFXAOV-MKJALVLUSA-N
XLogP5.38
TPSA217.11 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.03
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze 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]-3,3-dimethyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-9-(acetyloxymethyl)-12-benzoyloxy-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-2-yl]methyl benzoate
CID 155565766
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
[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,23S,25R)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-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-2-yl]methyl benzoate
CID 3085204
[(1R,2S,4R,5R,7S,9R,10S,11S,12S,13S,15R,22R)-2-(benzoyloxymethyl)-10,11,22-trihydroxy-9-(hydroxymethyl)-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-12-yl] naphthalene-2-carboxylate
CID 155924034
[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-12,17-dibenzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-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-2-yl]methyl benzoate
CID 127039695
[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-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-2-yl]methyl benzoate
CID 155547076
[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,22S,25R)-10,11,22-trihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-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-12-yl] benzoate
CID 10349330
[(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate
CID 90857381
(1R,2S,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,22R,25R)-2,9-bis(hydroxymethyl)-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]heptacosane-10,11,12,22-tetrol
CID 155528169
[3,10,11-trihydroxy-9-(hydroxymethyl)-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-12-yl] benzoate
CID 162943830
[(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-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-2-yl]methyl benzoate
CID 163023633
22-(hydroxymethyl)-16,18,28-trimethyl-19-(1-phenylethenoxy)-7-prop-1-en-2-yl-2,6,23,27-tetraoxanonacyclo[15.8.1.11,3.14,8.03,8.04,7.05,25.020,26.022,24]octacosane-20,21-diol
CID 163094602

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]-3,3-dimethyl-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]-3,3-dimethyl-4-oxobutanoic acid (CID 155566750) 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]-3,3-dimethyl-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]-3,3-dimethyl-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]-3,3-dimethyl-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)C(C)(C)CC(=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]-3,3-dimethyl-4-oxobutanoic acid?
The InChIKey is ZTXYFRBXYFXAOV-MKJALVLUSA-N. The full InChI is InChI=1S/C50H62O15/c1-27(2)46-23-32(25-59-41(54)30-18-12-9-13-19-30)49-36-39(46)63-50(64-46,65-49)33(51)22-16-8-7-11-17-28(3)35-29(4)38(61-42(55)31-20-14-10-15-21-31)48(58,37(35)49)43(56)47(40(36)62-47)26-60-44(57)45(5,6)24-34(52)53/h9-10,12-15,18-21,28-29,32-33,35-40,43,51,56,58H,1,7-8,11,16-17,22-26H2,2-6H3,(H,52,53)/t28-,29+,32+,33?,35+,36-,37-,38+,39-,40+,43-,46-,47+,48-,49-,50?/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]-3,3-dimethyl-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]-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 903.03 g/mol, XLogP of 5.38, 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]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 155566750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).