methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

C31H43BrO4 — CID 171835060

About methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate (PubChem CID 171835060) has the molecular formula C31H43BrO4 and a molecular weight of 559.59 g/mol. Its IUPAC name is methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
• PubChem CID: 171835060
• Molecular Formula: C31H43BrO4
• Molecular Weight: 559.59 g/mol
• Exact Mass: 558.23
• IUPAC Name: methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
• SMILES: COC(=O)C12CCC(C)(C)C[C@H]1C1C(=O)C=C3[C@@]4(C)C=C(Br)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C31H43BrO4/c1-26(2)11-13-31(25(35)36-8)14-12-30(7)23(18(31)16-26)20(33)15-22-28(5)17-19(32)24(34)27(3,4)21(28)9-10-29(22,30)6/h15,17-18,21,23H,9-14,16H2,1-8H3/t18-,21-,23?,28-,29+,30+,31?/m0/s1
• InChIKey: KZWGKXWGLNPADN-QYHRRLDMSA-N
• XLogP: 7.21
• 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	559.59
LogP ≤ 5	7.21
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 methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The IUPAC name of methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate (CID 171835060) is methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate.

What is the SMILES notation for methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The canonical SMILES for methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate is COC(=O)C12CCC(C)(C)C[C@H]1C1C(=O)C=C3[C@@]4(C)C=C(Br)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The InChIKey is KZWGKXWGLNPADN-QYHRRLDMSA-N. The full InChI is InChI=1S/C31H43BrO4/c1-26(2)11-13-31(25(35)36-8)14-12-30(7)23(18(31)16-26)20(33)15-22-28(5)17-19(32)24(34)27(3,4)21(28)9-10-29(22,30)6/h15,17-18,21,23H,9-14,16H2,1-8H3/t18-,21-,23?,28-,29+,30+,31?/m0/s1.

What are the key properties of methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate has a molecular weight of 559.59 g/mol, XLogP of 7.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6aR,6bS,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate is sourced from PubChem (CID 171835060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).