1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H37NO8 — CID 54722338

About 1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722338) has the molecular formula C30H37NO8 and a molecular weight of 539.63 g/mol. Its IUPAC name is 1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722338
• Molecular Formula: C30H37NO8
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.25
• IUPAC Name: 1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCC1CCC(Cc2ccc3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)CC4C(O)C2C3C)CC1
• InChI: InChI=1S/C30H37NO8/c1-3-4-14-5-7-15(8-6-14)11-16-9-10-17-13(2)20-23(26(35)21(17)24(16)33)28(37)30(39)18(25(20)34)12-19(32)22(27(30)36)29(31)38/h9-10,13-15,18,20,25,33-36,39H,3-8,11-12H2,1-2H3,(H2,31,38)
• InChIKey: CHOCDDXZIAULNI-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722338) is 1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCC1CCC(Cc2ccc3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)CC4C(O)C2C3C)CC1.

What is the InChIKey of 1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is CHOCDDXZIAULNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO8/c1-3-4-14-5-7-15(8-6-14)11-16-9-10-17-13(2)20-23(26(35)21(17)24(16)33)28(37)30(39)18(25(20)34)12-19(32)22(27(30)36)29(31)38/h9-10,13-15,18,20,25,33-36,39H,3-8,11-12H2,1-2H3,(H2,31,38).

What are the key properties of 1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 3.10, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).