methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate

C31H45BrO4 — CID 171835062

About methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate

methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 171835062) has the molecular formula C31H45BrO4 and a molecular weight of 561.60 g/mol. Its IUPAC name is methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
• PubChem CID: 171835062
• Molecular Formula: C31H45BrO4
• Molecular Weight: 561.60 g/mol
• Exact Mass: 560.25
• IUPAC Name: methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
• SMILES: C.COC(=O)C12CCC3C(C(=O)C=C4C5(C)C=C(Br)C(=O)C(C)(C)C5CCC43C)C1CC(C)(C)CC2
• InChI: InChI=1S/C30H41BrO4.CH4/c1-26(2)12-13-30(25(34)35-7)11-8-17-23(18(30)15-26)20(32)14-22-28(17,5)10-9-21-27(3,4)24(33)19(31)16-29(21,22)6;/h14,16-18,21,23H,8-13,15H2,1-7H3;1H4
• InChIKey: QXRLHGYRNHWTRJ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate?

The IUPAC name of methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate (CID 171835062) is methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate?

The canonical SMILES for methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate is C.COC(=O)C12CCC3C(C(=O)C=C4C5(C)C=C(Br)C(=O)C(C)(C)C5CCC43C)C1CC(C)(C)CC2.

What is the InChIKey of methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate?

The InChIKey is QXRLHGYRNHWTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BrO4.CH4/c1-26(2)12-13-30(25(34)35-7)11-8-17-23(18(30)15-26)20(32)14-22-28(17,5)10-9-21-27(3,4)24(33)19(31)16-29(21,22)6;/h14,16-18,21,23H,8-13,15H2,1-7H3;1H4.

What are the key properties of methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate?

methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 561.60 g/mol, XLogP of 7.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 171835062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).