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

C22H35BrO3 — CID 11441733

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

[(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 11441733) has the molecular formula C22H35BrO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is [(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 11441733
• Molecular Formula: C22H35BrO3
• Molecular Weight: 427.42 g/mol
• Exact Mass: 426.18
• IUPAC Name: [(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)OC1[C@H](Br)CC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C22H35BrO3/c1-4-19(25)26-20-18(23)12-17-15-6-5-13-11-14(24)7-9-21(13,2)16(15)8-10-22(17,20)3/h13-18,20,24H,4-12H2,1-3H3/t13?,14-,15?,16?,17?,18+,20?,21-,22-/m0/s1
• InChIKey: ZARGWMZYTMIODE-RETZRADOSA-N
• XLogP: 5.09
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	5.09
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 [(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 11441733) is [(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.

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

The canonical SMILES for [(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)OC1[C@H](Br)CC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is ZARGWMZYTMIODE-RETZRADOSA-N. The full InChI is InChI=1S/C22H35BrO3/c1-4-19(25)26-20-18(23)12-17-15-6-5-13-11-14(24)7-9-21(13,2)16(15)8-10-22(17,20)3/h13-18,20,24H,4-12H2,1-3H3/t13?,14-,15?,16?,17?,18+,20?,21-,22-/m0/s1.

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

[(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 427.42 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 11441733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).