4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid

C40H54O12 — CID 57390710

About 4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid

4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid (PubChem CID 57390710) has the molecular formula C40H54O12 and a molecular weight of 726.86 g/mol. Its IUPAC name is 4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid
• PubChem CID: 57390710
• Molecular Formula: C40H54O12
• Molecular Weight: 726.86 g/mol
• Exact Mass: 726.36
• IUPAC Name: 4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid
• SMILES: C=C(C(=O)[C@H](OC(=O)CCC(=O)O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC(=O)CCC(=O)O
• InChI: InChI=1S/C40H54O12/c1-21(19-50-32(47)12-10-30(43)44)22(2)35(49)36(52-33(48)13-11-31(45)46)24(4)34-28(51-25(5)41)18-38(7)29-9-8-26-23(3)27(42)14-15-39(26)20-40(29,39)17-16-37(34,38)6/h14-15,21,23-24,26,28-29,34,36H,2,8-13,16-20H2,1,3-7H3,(H,43,44)(H,45,46)/t21-,23-,24-,26-,28-,29-,34-,36+,37+,38-,39+,40-/m0/s1
• InChIKey: IQBUSKBWVDABEX-NHVMXGRFSA-N
• XLogP: 5.50
• TPSA: 187.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.86
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid (CID 57390710) is 4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid is C=C(C(=O)[C@H](OC(=O)CCC(=O)O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC(=O)CCC(=O)O.

What is the InChIKey of 4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid?

The InChIKey is IQBUSKBWVDABEX-NHVMXGRFSA-N. The full InChI is InChI=1S/C40H54O12/c1-21(19-50-32(47)12-10-30(43)44)22(2)35(49)36(52-33(48)13-11-31(45)46)24(4)34-28(51-25(5)41)18-38(7)29-9-8-26-23(3)27(42)14-15-39(26)20-40(29,39)17-16-37(34,38)6/h14-15,21,23-24,26,28-29,34,36H,2,8-13,16-20H2,1,3-7H3,(H,43,44)(H,45,46)/t21-,23-,24-,26-,28-,29-,34-,36+,37+,38-,39+,40-/m0/s1.

What are the key properties of 4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid?

4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid has a molecular weight of 726.86 g/mol, XLogP of 5.50, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid is sourced from PubChem (CID 57390710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).