methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate

C31H43NO7S — CID 143902469

About methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate

methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate (PubChem CID 143902469) has the molecular formula C31H43NO7S and a molecular weight of 573.75 g/mol. Its IUPAC name is methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate
• PubChem CID: 143902469
• Molecular Formula: C31H43NO7S
• Molecular Weight: 573.75 g/mol
• Exact Mass: 573.28
• IUPAC Name: methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate
• SMILES: COC(=O)C12CCC3C(C(=O)C=C4C5(C)C=C(C(=O)NS(C)(=O)=O)C(=O)C(C)C5CCC43C)C1CC(C)(C)CC2
• InChI: InChI=1S/C31H43NO7S/c1-17-19-8-10-29(4)20-9-11-31(27(36)39-6)13-12-28(2,3)16-21(31)24(20)22(33)14-23(29)30(19,5)15-18(25(17)34)26(35)32-40(7,37)38/h14-15,17,19-21,24H,8-13,16H2,1-7H3,(H,32,35)
• InChIKey: PWYNBYIJQWKDMR-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 123.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.75
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate?

The IUPAC name of methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate (CID 143902469) is methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate.

What is the SMILES notation for methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate?

The canonical SMILES for methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate is COC(=O)C12CCC3C(C(=O)C=C4C5(C)C=C(C(=O)NS(C)(=O)=O)C(=O)C(C)C5CCC43C)C1CC(C)(C)CC2.

What is the InChIKey of methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate?

The InChIKey is PWYNBYIJQWKDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO7S/c1-17-19-8-10-29(4)20-9-11-31(27(36)39-6)13-12-28(2,3)16-21(31)24(20)22(33)14-23(29)30(19,5)15-18(25(17)34)26(35)32-40(7,37)38/h14-15,17,19-21,24H,8-13,16H2,1-7H3,(H,32,35).

What are the key properties of methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate?

methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate has a molecular weight of 573.75 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,2,6b,9,12a-pentamethyl-11-(methylsulfonylcarbamoyl)-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate is sourced from PubChem (CID 143902469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).