4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide

C48H58N2O7 — CID 74047008

About 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide

4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide (PubChem CID 74047008) has the molecular formula C48H58N2O7 and a molecular weight of 775.00 g/mol. Its IUPAC name is 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide.

Molecular Properties

• Compound Name: 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide
• PubChem CID: 74047008
• Molecular Formula: C48H58N2O7
• Molecular Weight: 775.00 g/mol
• Exact Mass: 774.42
• IUPAC Name: 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide
• SMILES: CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)N(C)CCCCc1cccnc1)C4=O)C3=O
• InChI: InChI=1S/C48H58N2O7/c1-29(2)14-12-21-46(8)22-20-34-39(51)38-40(52)36-26-33-27-37-45(6,7)57-47(43(33)53,48(36,37)56-42(38)35(41(34)55-46)18-17-30(3)4)23-19-31(5)44(54)50(9)25-11-10-15-32-16-13-24-49-28-32/h13-14,16-17,19-20,22,24,26,28,33,37,51H,10-12,15,18,21,23,25,27H2,1-9H3
• InChIKey: MGXDYEROZCFGIK-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.00
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide?

The IUPAC name of 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide (CID 74047008) is 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide.

What is the SMILES notation for 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide?

The canonical SMILES for 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide is CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)N(C)CCCCc1cccnc1)C4=O)C3=O.

What is the InChIKey of 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide?

The InChIKey is MGXDYEROZCFGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N2O7/c1-29(2)14-12-21-46(8)22-20-34-39(51)38-40(52)36-26-33-27-37-45(6,7)57-47(43(33)53,48(36,37)56-42(38)35(41(34)55-46)18-17-30(3)4)23-19-31(5)44(54)50(9)25-11-10-15-32-16-13-24-49-28-32/h13-14,16-17,19-20,22,24,26,28,33,37,51H,10-12,15,18,21,23,25,27H2,1-9H3.

What are the key properties of 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide?

4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide has a molecular weight of 775.00 g/mol, XLogP of 9.03, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-N,2-dimethyl-N-(4-pyridin-3-ylbutyl)but-2-enamide is sourced from PubChem (CID 74047008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).