3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C27H46Br2 — CID 4576917

About 3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 4576917) has the molecular formula C27H46Br2 and a molecular weight of 530.47 g/mol. Its IUPAC name is 3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 4576917
• Molecular Formula: C27H46Br2
• Molecular Weight: 530.47 g/mol
• Exact Mass: 528.20
• IUPAC Name: 3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4C(Br)C(Br)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H46Br2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-25H,6-16H2,1-5H3
• InChIKey: MJONUVUVBROXRW-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 4576917) is 3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCC(C)C1CCC2C3CCC4C(Br)C(Br)CCC4(C)C3CCC12C.

What is the InChIKey of 3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is MJONUVUVBROXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46Br2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-25H,6-16H2,1-5H3.

What are the key properties of 3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 530.47 g/mol, XLogP of 9.24, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 4576917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).