(8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C24H33BrO3 — CID 134990690

About (8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 134990690) has the molecular formula C24H33BrO3 and a molecular weight of 449.43 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 134990690
• Molecular Formula: C24H33BrO3
• Molecular Weight: 449.43 g/mol
• Exact Mass: 448.16
• IUPAC Name: (8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C24H33BrO3/c1-6-19(27)23(5)14(2)11-18-17-8-7-15-12-16(26)9-10-21(15,3)24(17,25)20(28)13-22(18,23)4/h9-10,12,14,17-18,20,28H,6-8,11,13H2,1-5H3/t14-,17+,18+,20+,21+,22+,23-,24+/m1/s1
• InChIKey: UWOOSJHSZXZSSD-MRCAPQJXSA-N
• XLogP: 5.01
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 134990690) is (8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C.

What is the InChIKey of (8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is UWOOSJHSZXZSSD-MRCAPQJXSA-N. The full InChI is InChI=1S/C24H33BrO3/c1-6-19(27)23(5)14(2)11-18-17-8-7-15-12-16(26)9-10-21(15,3)24(17,25)20(28)13-22(18,23)4/h9-10,12,14,17-18,20,28H,6-8,11,13H2,1-5H3/t14-,17+,18+,20+,21+,22+,23-,24+/m1/s1.

What are the key properties of (8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

(8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 449.43 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,11S,13S,14S,16R,17S)-9-bromo-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 134990690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).