2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

C35H52O5 — CID 163008012

About 2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 163008012) has the molecular formula C35H52O5 and a molecular weight of 552.80 g/mol. Its IUPAC name is 2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 163008012
• Molecular Formula: C35H52O5
• Molecular Weight: 552.80 g/mol
• Exact Mass: 552.38
• IUPAC Name: 2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC(C)=CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(=O)C(C)(C)C4CCC32C)C2CC(C)(C)CCC12C(=O)O
• InChI: InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-34(9)22(23-19-30(3,4)16-17-35(23,27)29(38)39)10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-33(25,34)8/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)
• InChIKey: KMTIBOWLDRIQQB-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.80
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of 2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 163008012) is 2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for 2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for 2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is CC(C)=CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(=O)C(C)(C)C4CCC32C)C2CC(C)(C)CCC12C(=O)O.

What is the InChIKey of 2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is KMTIBOWLDRIQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-34(9)22(23-19-30(3,4)16-17-35(23,27)29(38)39)10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-33(25,34)8/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39).

What are the key properties of 2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 552.80 g/mol, XLogP of 7.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,6a,6b,9,9,12a-heptamethyl-5-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 163008012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).