(3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

C19H27BrO3 — CID 57305386

About (3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione

(3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione (PubChem CID 57305386) has the molecular formula C19H27BrO3 and a molecular weight of 383.33 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione.

Molecular Properties

• Compound Name: (3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
• PubChem CID: 57305386
• Molecular Formula: C19H27BrO3
• Molecular Weight: 383.33 g/mol
• Exact Mass: 382.11
• IUPAC Name: (3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
• SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12
• InChI: InChI=1S/C19H27BrO3/c1-18-5-3-11(21)7-10(18)8-15(22)16-12(18)4-6-19(2)13(16)9-14(20)17(19)23/h10-14,16,21H,3-9H2,1-2H3/t10-,11-,12+,13+,14-,16-,18+,19+/m1/s1
• InChIKey: QWNHQOPJAGQFJF-FYRRREDOSA-N
• XLogP: 3.51
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.33
LogP ≤ 5	3.51
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 (3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?

The IUPAC name of (3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione (CID 57305386) is (3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione.

What is the SMILES notation for (3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?

The canonical SMILES for (3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione is C[C@]12CC[C@@H](O)C[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12.

What is the InChIKey of (3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?

The InChIKey is QWNHQOPJAGQFJF-FYRRREDOSA-N. The full InChI is InChI=1S/C19H27BrO3/c1-18-5-3-11(21)7-10(18)8-15(22)16-12(18)4-6-19(2)13(16)9-14(20)17(19)23/h10-14,16,21H,3-9H2,1-2H3/t10-,11-,12+,13+,14-,16-,18+,19+/m1/s1.

What are the key properties of (3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?

(3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione has a molecular weight of 383.33 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione is sourced from PubChem (CID 57305386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).