(E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid

C42H52O7 — CID 163095451

About (E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid

(E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid (PubChem CID 163095451) has the molecular formula C42H52O7 and a molecular weight of 668.87 g/mol. Its IUPAC name is (E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid
• PubChem CID: 163095451
• Molecular Formula: C42H52O7
• Molecular Weight: 668.87 g/mol
• Exact Mass: 668.37
• IUPAC Name: (E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid
• SMILES: C/C(=C\[C@@H](O)C[C@@H](C)[C@]12CCC[C@]34C5=C(C(=O)C[C@]13C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1[C@@H](/C=C/c1ccccc1)[C@]5(O)C=C[C@]4(O)C2)C(=O)O
• InChI: InChI=1S/C42H52O7/c1-25(35(46)47)21-28(43)22-26(2)39-16-10-17-42-34-32(30(44)23-38(39,42)6)37(5)18-15-31(45)36(3,4)33(37)29(14-13-27-11-8-7-9-12-27)41(34,49)20-19-40(42,48)24-39/h7-9,11-14,19-21,26,28-29,33,43,48-49H,10,15-18,22-24H2,1-6H3,(H,46,47)/b14-13+,25-21+/t26-,28-,29-,33-,37-,38-,39-,40+,41-,42+/m1/s1
• InChIKey: JCMHLYMNXYVUSK-HUVDGPRQSA-N
• XLogP: 6.63
• TPSA: 132.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.87
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid?

The IUPAC name of (E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid (CID 163095451) is (E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid.

What is the SMILES notation for (E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid?

The canonical SMILES for (E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid is C/C(=C\[C@@H](O)C[C@@H](C)[C@]12CCC[C@]34C5=C(C(=O)C[C@]13C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1[C@@H](/C=C/c1ccccc1)[C@]5(O)C=C[C@]4(O)C2)C(=O)O.

What is the InChIKey of (E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid?

The InChIKey is JCMHLYMNXYVUSK-HUVDGPRQSA-N. The full InChI is InChI=1S/C42H52O7/c1-25(35(46)47)21-28(43)22-26(2)39-16-10-17-42-34-32(30(44)23-38(39,42)6)37(5)18-15-31(45)36(3,4)33(37)29(14-13-27-11-8-7-9-12-27)41(34,49)20-19-40(42,48)24-39/h7-9,11-14,19-21,26,28-29,33,43,48-49H,10,15-18,22-24H2,1-6H3,(H,46,47)/b14-13+,25-21+/t26-,28-,29-,33-,37-,38-,39-,40+,41-,42+/m1/s1.

What are the key properties of (E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid?

(E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid has a molecular weight of 668.87 g/mol, XLogP of 6.63, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S,6R)-6-[(1R,2R,6S,11S,12R,13R,16R,18R)-13,16-dihydroxy-2,6,10,10-tetramethyl-4,9-dioxo-12-[(E)-2-phenylethenyl]-18-hexacyclo[11.8.1.01,16.02,18.05,22.06,11]docosa-5(22),14-dienyl]-4-hydroxy-2-methylhept-2-enoic acid is sourced from PubChem (CID 163095451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).