5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid

C42H55N3O7 — CID 163075638

About 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid

5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid (PubChem CID 163075638) has the molecular formula C42H55N3O7 and a molecular weight of 713.92 g/mol. Its IUPAC name is 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid.

Molecular Properties

• Compound Name: 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid
• PubChem CID: 163075638
• Molecular Formula: C42H55N3O7
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.40
• IUPAC Name: 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid
• SMILES: CC(=CC(O)C(CN=C(N)N)C(C)C1CC2(O)C=CC3(O)C4=C(C(=O)CC1(C)C42C)C1(C)CCC(=O)C(C)(C)C1C3C=Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C42H55N3O7/c1-23(35(49)50)19-29(46)26(22-45-36(43)44)24(2)28-20-41(51)17-18-42(52)27(14-13-25-11-9-8-10-12-25)33-37(3,4)31(48)15-16-38(33,5)32-30(47)21-39(28,6)40(41,7)34(32)42/h8-14,17-19,24,26-29,33,46,51-52H,15-16,20-22H2,1-7H3,(H,49,50)(H4,43,44,45)
• InChIKey: MJYRPKSXUXZHOK-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 196.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	4.59
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 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid?

The IUPAC name of 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid (CID 163075638) is 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid.

What is the SMILES notation for 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid?

The canonical SMILES for 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid is CC(=CC(O)C(CN=C(N)N)C(C)C1CC2(O)C=CC3(O)C4=C(C(=O)CC1(C)C42C)C1(C)CCC(=O)C(C)(C)C1C3C=Cc1ccccc1)C(=O)O.

What is the InChIKey of 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid?

The InChIKey is MJYRPKSXUXZHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N3O7/c1-23(35(49)50)19-29(46)26(22-45-36(43)44)24(2)28-20-41(51)17-18-42(52)27(14-13-25-11-9-8-10-12-25)33-37(3,4)31(48)15-16-38(33,5)32-30(47)21-39(28,6)40(41,7)34(32)42/h8-14,17-19,24,26-29,33,46,51-52H,15-16,20-22H2,1-7H3,(H,49,50)(H4,43,44,45).

What are the key properties of 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid?

5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid has a molecular weight of 713.92 g/mol, XLogP of 4.59, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(diaminomethylideneamino)methyl]-6-[9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-methylhept-2-enoic acid is sourced from PubChem (CID 163075638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).