3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid

C52H63N3O7 — CID 162985534

About 3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid

3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid (PubChem CID 162985534) has the molecular formula C52H63N3O7 and a molecular weight of 842.09 g/mol. Its IUPAC name is 3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid
• PubChem CID: 162985534
• Molecular Formula: C52H63N3O7
• Molecular Weight: 842.09 g/mol
• Exact Mass: 841.47
• IUPAC Name: 3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid
• SMILES: CC(=CC1(O)C2=CCC3=C2C2C(C(C4CCCC4)C1CN=C(N)N)C1(C)CC(=O)C4=C5C(O)(C=C(C3)C2(O)C51C)C(C=Cc1ccccc1)C1C(C)(C)C(=O)CCC41C)C(=O)O
• InChI: InChI=1S/C52H63N3O7/c1-27(44(58)59)23-50(60)32-19-17-30-22-31-24-51(61)33(18-16-28-12-8-7-9-13-28)42-46(2,3)36(57)20-21-47(42,4)39-35(56)25-48(5)40(41(38(30)32)52(31,62)49(48,6)43(39)51)37(29-14-10-11-15-29)34(50)26-55-45(53)54/h7-9,12-13,16,18-19,23-24,29,33-34,37,40-42,60-62H,10-11,14-15,17,20-22,25-26H2,1-6H3,(H,58,59)(H4,53,54,55)
• InChIKey: LUCGVRCCNADIKJ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 196.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.09
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid (CID 162985534) is 3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid is CC(=CC1(O)C2=CCC3=C2C2C(C(C4CCCC4)C1CN=C(N)N)C1(C)CC(=O)C4=C5C(O)(C=C(C3)C2(O)C51C)C(C=Cc1ccccc1)C1C(C)(C)C(=O)CCC41C)C(=O)O.

What is the InChIKey of 3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid?

The InChIKey is LUCGVRCCNADIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63N3O7/c1-27(44(58)59)23-50(60)32-19-17-30-22-31-24-51(61)33(18-16-28-12-8-7-9-13-28)42-46(2,3)36(57)20-21-47(42,4)39-35(56)25-48(5)40(41(38(30)32)52(31,62)49(48,6)43(39)51)37(29-14-10-11-15-29)34(50)26-55-45(53)54/h7-9,12-13,16,18-19,23-24,29,33-34,37,40-42,60-62H,10-11,14-15,17,20-22,25-26H2,1-6H3,(H,58,59)(H4,53,54,55).

What are the key properties of 3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid?

3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid has a molecular weight of 842.09 g/mol, XLogP of 6.77, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyclopentyl-6-[(diaminomethylideneamino)methyl]-2,7,15-trihydroxy-1,18,18,22,26-pentamethyl-19,24-dioxo-16-(2-phenylethenyl)-7-octacyclo[13.11.1.13,8.02,13.04,26.017,22.023,27.011,28]octacosa-8,11(28),13,23(27)-tetraenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 162985534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).