(2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid

C45H49NO11 — CID 162841950

About (2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid

(2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid (PubChem CID 162841950) has the molecular formula C45H49NO11 and a molecular weight of 779.88 g/mol. Its IUPAC name is (2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid
• PubChem CID: 162841950
• Molecular Formula: C45H49NO11
• Molecular Weight: 779.88 g/mol
• Exact Mass: 779.33
• IUPAC Name: (2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid
• SMILES: CCCCC/C(=C\C(=O)O[C@@H](C(=O)O)[C@H](CNCC)c1ccc(O)c(O)c1)c1cc(O)c(O)c2c1C=C(c1cc(O)c(O)c3c1-c1cccc(O)c1CCC3)CC2
• InChI: InChI=1S/C45H49NO11/c1-3-5-6-9-24(20-40(52)57-44(45(55)56)34(23-46-4-2)26-15-17-36(48)37(49)19-26)31-21-38(50)42(53)29-16-14-25(18-33(29)31)32-22-39(51)43(54)30-12-7-10-27-28(41(30)32)11-8-13-35(27)47/h8,11,13,15,17-22,34,44,46-51,53-54H,3-7,9-10,12,14,16,23H2,1-2H3,(H,55,56)/b24-20+/t34-,44-/m1/s1
• InChIKey: FYASSMWRVQYGFZ-NNMNFSKZSA-N
• XLogP: 7.62
• TPSA: 217.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	779.88
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid?

The IUPAC name of (2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid (CID 162841950) is (2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid.

What is the SMILES notation for (2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid?

The canonical SMILES for (2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid is CCCCC/C(=C\C(=O)O[C@@H](C(=O)O)[C@H](CNCC)c1ccc(O)c(O)c1)c1cc(O)c(O)c2c1C=C(c1cc(O)c(O)c3c1-c1cccc(O)c1CCC3)CC2.

What is the InChIKey of (2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid?

The InChIKey is FYASSMWRVQYGFZ-NNMNFSKZSA-N. The full InChI is InChI=1S/C45H49NO11/c1-3-5-6-9-24(20-40(52)57-44(45(55)56)34(23-46-4-2)26-15-17-36(48)37(49)19-26)31-21-38(50)42(53)29-16-14-25(18-33(29)31)32-22-39(51)43(54)30-12-7-10-27-28(41(30)32)11-8-13-35(27)47/h8,11,13,15,17-22,34,44,46-51,53-54H,3-7,9-10,12,14,16,23H2,1-2H3,(H,55,56)/b24-20+/t34-,44-/m1/s1.

What are the key properties of (2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid?

(2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid has a molecular weight of 779.88 g/mol, XLogP of 7.62, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid is sourced from PubChem (CID 162841950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).