2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide

C21H28BrNO3 — CID 10025232

IUPAC2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CNC(=O)CBr
InChIInChI=1S/C21H28BrNO3/c1-20-8-6-16-15-5-3-14(24)10-13(15)2-4-17(16)18(20)7-9-21(20,26)12-23-19(25)11-22/h3,5,10,16-18,24,26H,2,4,6-9,11-12H2,1H3,(H,23,25)/t16-,17-,18+,20+,21-/m1/s1
InChIKeyVAUDLNNWQPHUCE-FJWRRNOESA-N
MW422.36 g/mol
LogP3.49
Rot. Bonds3

About 2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide

2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide (PubChem CID 10025232) has the molecular formula C21H28BrNO3 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide
PubChem CID10025232
Molecular FormulaC21H28BrNO3
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CNC(=O)CBr
InChIInChI=1S/C21H28BrNO3/c1-20-8-6-16-15-5-3-14(24)10-13(15)2-4-17(16)18(20)7-9-21(20,26)12-23-19(25)11-22/h3,5,10,16-18,24,26H,2,4,6-9,11-12H2,1H3,(H,23,25)/t16-,17-,18+,20+,21-/m1/s1
InChIKeyVAUDLNNWQPHUCE-FJWRRNOESA-N
XLogP3.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide?
The IUPAC name of 2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide (CID 10025232) is 2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide.
What is the SMILES notation for 2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide?
The canonical SMILES for 2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CNC(=O)CBr.
What is the InChIKey of 2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide?
The InChIKey is VAUDLNNWQPHUCE-FJWRRNOESA-N. The full InChI is InChI=1S/C21H28BrNO3/c1-20-8-6-16-15-5-3-14(24)10-13(15)2-4-17(16)18(20)7-9-21(20,26)12-23-19(25)11-22/h3,5,10,16-18,24,26H,2,4,6-9,11-12H2,1H3,(H,23,25)/t16-,17-,18+,20+,21-/m1/s1.
What are the key properties of 2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide?
2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide has a molecular weight of 422.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]acetamide is sourced from PubChem (CID 10025232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).