(3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one

C40H58N2O5 — CID 162828414

About (3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one

(3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one (PubChem CID 162828414) has the molecular formula C40H58N2O5 and a molecular weight of 646.91 g/mol. Its IUPAC name is (3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one.

Molecular Properties

• Compound Name: (3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one
• PubChem CID: 162828414
• Molecular Formula: C40H58N2O5
• Molecular Weight: 646.91 g/mol
• Exact Mass: 646.43
• IUPAC Name: (3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one
• SMILES: C=C(/C=C/C=C(/CO)[C@H]1[C@@H]2CCC[C@@]3(O)CC/C(=C(/C)C(=O)Cc4cccc(C(N)N)c4)[C@@H](CCCO)[C@]3(C2)[C@@H]1O)CCC=C(C)C
• InChI: InChI=1S/C40H58N2O5/c1-26(2)10-5-11-27(3)12-6-15-32(25-44)36-31-16-8-19-39(47)20-18-33(34(17-9-21-43)40(39,24-31)37(36)46)28(4)35(45)23-29-13-7-14-30(22-29)38(41)42/h6-7,10,12-15,22,31,34,36-38,43-44,46-47H,3,5,8-9,11,16-21,23-25,41-42H2,1-2,4H3/b12-6+,32-15-,33-28+/t31-,34-,36-,37-,39-,40-/m1/s1
• InChIKey: IWKOAQXJYSFZNL-AOLKKADSSA-N
• XLogP: 5.89
• TPSA: 150.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.91
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one?

The IUPAC name of (3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one (CID 162828414) is (3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one.

What is the SMILES notation for (3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one?

The canonical SMILES for (3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one is C=C(/C=C/C=C(/CO)[C@H]1[C@@H]2CCC[C@@]3(O)CC/C(=C(/C)C(=O)Cc4cccc(C(N)N)c4)[C@@H](CCCO)[C@]3(C2)[C@@H]1O)CCC=C(C)C.

What is the InChIKey of (3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one?

The InChIKey is IWKOAQXJYSFZNL-AOLKKADSSA-N. The full InChI is InChI=1S/C40H58N2O5/c1-26(2)10-5-11-27(3)12-6-15-32(25-44)36-31-16-8-19-39(47)20-18-33(34(17-9-21-43)40(39,24-31)37(36)46)28(4)35(45)23-29-13-7-14-30(22-29)38(41)42/h6-7,10,12-15,22,31,34,36-38,43-44,46-47H,3,5,8-9,11,16-21,23-25,41-42H2,1-2,4H3/b12-6+,32-15-,33-28+/t31-,34-,36-,37-,39-,40-/m1/s1.

What are the key properties of (3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one?

(3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one has a molecular weight of 646.91 g/mol, XLogP of 5.89, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[3-(diaminomethyl)phenyl]-3-[(1R,2R,6R,10R,11R,12R)-6,12-dihydroxy-11-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one is sourced from PubChem (CID 162828414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).