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-[2-(methylamino)ethyl]hept-2-enoic acid

C42H55NO7 — CID 162840114

About 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-[2-(methylamino)ethyl]hept-2-enoic acid

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-[2-(methylamino)ethyl]hept-2-enoic acid (PubChem CID 162840114) has the molecular formula C42H55NO7 and a molecular weight of 685.90 g/mol. Its IUPAC name is 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-[2-(methylamino)ethyl]hept-2-enoic acid.

Molecular Properties

• Compound Name: 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-[2-(methylamino)ethyl]hept-2-enoic acid
• PubChem CID: 162840114
• Molecular Formula: C42H55NO7
• Molecular Weight: 685.90 g/mol
• Exact Mass: 685.40
• IUPAC Name: 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-[2-(methylamino)ethyl]hept-2-enoic acid
• SMILES: CNCCC(=CC(O)CC(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/C42H55NO7/c1-25(21-28(44)22-27(36(47)48)16-20-43-7)30-23-41(49)18-19-42(50)29(14-13-26-11-9-8-10-12-26)34-37(2,3)32(46)15-17-38(34,4)33-31(45)24-39(30,5)40(41,6)35(33)42/h8-14,18-19,22,25,28-30,34,43-44,49-50H,15-17,20-21,23-24H2,1-7H3,(H,47,48)
• InChIKey: NSCOFBZHZRQVAM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 144.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.90
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 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-[2-(methylamino)ethyl]hept-2-enoic acid?

The IUPAC name of 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-[2-(methylamino)ethyl]hept-2-enoic acid (CID 162840114) is 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-[2-(methylamino)ethyl]hept-2-enoic acid.

What is the SMILES notation for 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-[2-(methylamino)ethyl]hept-2-enoic acid?

The canonical SMILES for 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-[2-(methylamino)ethyl]hept-2-enoic acid is CNCCC(=CC(O)CC(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 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-[2-(methylamino)ethyl]hept-2-enoic acid?

The InChIKey is NSCOFBZHZRQVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55NO7/c1-25(21-28(44)22-27(36(47)48)16-20-43-7)30-23-41(49)18-19-42(50)29(14-13-26-11-9-8-10-12-26)34-37(2,3)32(46)15-17-38(34,4)33-31(45)24-39(30,5)40(41,6)35(33)42/h8-14,18-19,22,25,28-30,34,43-44,49-50H,15-17,20-21,23-24H2,1-7H3,(H,47,48).

What are the key properties of 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-[2-(methylamino)ethyl]hept-2-enoic acid?

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-[2-(methylamino)ethyl]hept-2-enoic acid has a molecular weight of 685.90 g/mol, XLogP of 5.68, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[2-(methylamino)ethyl]hept-2-enoic acid is sourced from PubChem (CID 162840114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).