(3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene

C25H45Br — CID 146659406

About (3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene

(3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene (PubChem CID 146659406) has the molecular formula C25H45Br and a molecular weight of 425.54 g/mol. Its IUPAC name is (3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene.

Molecular Properties

• Compound Name: (3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene
• PubChem CID: 146659406
• Molecular Formula: C25H45Br
• Molecular Weight: 425.54 g/mol
• Exact Mass: 424.27
• IUPAC Name: (3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene
• SMILES: CCC[C@H]1[C@@H](CCC(C)C)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](C(C)CBr)CC[C@@H]21
• InChI: InChI=1S/C25H45Br/c1-6-7-20-19(9-8-17(2)3)10-11-22-21(20)14-15-25(5)23(18(4)16-26)12-13-24(22)25/h17-24H,6-16H2,1-5H3/t18?,19-,20-,21+,22+,23+,24-,25+/m0/s1
• InChIKey: UJZGGRKDFHYJEN-RXYCRVMGSA-N
• XLogP: 8.34
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	8.34
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 (3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene?

The IUPAC name of (3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene (CID 146659406) is (3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene.

What is the SMILES notation for (3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene?

The canonical SMILES for (3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene is CCC[C@H]1[C@@H](CCC(C)C)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](C(C)CBr)CC[C@@H]21.

What is the InChIKey of (3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene?

The InChIKey is UJZGGRKDFHYJEN-RXYCRVMGSA-N. The full InChI is InChI=1S/C25H45Br/c1-6-7-20-19(9-8-17(2)3)10-11-22-21(20)14-15-25(5)23(18(4)16-26)12-13-24(22)25/h17-24H,6-16H2,1-5H3/t18?,19-,20-,21+,22+,23+,24-,25+/m0/s1.

What are the key properties of (3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene?

(3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene has a molecular weight of 425.54 g/mol, XLogP of 8.34, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene is sourced from PubChem (CID 146659406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).