2-bromo-N-[3-[(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]propyl]acetamide

C23H32BrNO3 — CID 90805856

IUPAC2-bromo-N-[3-[(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]propyl]acetamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@]2(O)CCCNC(=O)CBr
InChIInChI=1S/C23H32BrNO3/c1-22-10-7-18-17-6-4-16(26)13-15(17)3-5-19(18)20(22)8-11-23(22,28)9-2-12-25-21(27)14-24/h4,6,13,18-20,26,28H,2-3,5,7-12,14H2,1H3,(H,25,27)/t18-,19-,20+,22+,23-/m1/s1
InChIKeyPRIHXVNUNLUUPA-BQLVWXCYSA-N
MW450.42 g/mol
LogP4.27
Rot. Bonds5

About 2-bromo-N-[3-[(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]propyl]acetamide

2-bromo-N-[3-[(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]propyl]acetamide (PubChem CID 90805856) has the molecular formula C23H32BrNO3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-bromo-N-[3-[(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]propyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[3-[(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]propyl]acetamide
PubChem CID90805856
Molecular FormulaC23H32BrNO3
Molecular Weight450.42 g/mol
Exact Mass449.16
IUPAC Name2-bromo-N-[3-[(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]propyl]acetamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@]2(O)CCCNC(=O)CBr
InChIInChI=1S/C23H32BrNO3/c1-22-10-7-18-17-6-4-16(26)13-15(17)3-5-19(18)20(22)8-11-23(22,28)9-2-12-25-21(27)14-24/h4,6,13,18-20,26,28H,2-3,5,7-12,14H2,1H3,(H,25,27)/t18-,19-,20+,22+,23-/m1/s1
InChIKeyPRIHXVNUNLUUPA-BQLVWXCYSA-N
XLogP4.27
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[3-[(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]propyl]acetamide with MolForge

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Related Compounds

2-[(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]acetic acid
CID 125481212
3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride
CID 24881123
(8R,9S,13S,14S,17R)-17-[[2-(2-bromoethyl)cyclopropyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 54770025
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium
CID 6333483
(8R,9S,13S,14S,17S)-17-(2-iodoethenyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 57136234

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[(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]propyl]acetamide?
The IUPAC name of 2-bromo-N-[3-[(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]propyl]acetamide (CID 90805856) is 2-bromo-N-[3-[(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]propyl]acetamide.
What is the SMILES notation for 2-bromo-N-[3-[(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]propyl]acetamide?
The canonical SMILES for 2-bromo-N-[3-[(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]propyl]acetamide is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@]2(O)CCCNC(=O)CBr.
What is the InChIKey of 2-bromo-N-[3-[(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]propyl]acetamide?
The InChIKey is PRIHXVNUNLUUPA-BQLVWXCYSA-N. The full InChI is InChI=1S/C23H32BrNO3/c1-22-10-7-18-17-6-4-16(26)13-15(17)3-5-19(18)20(22)8-11-23(22,28)9-2-12-25-21(27)14-24/h4,6,13,18-20,26,28H,2-3,5,7-12,14H2,1H3,(H,25,27)/t18-,19-,20+,22+,23-/m1/s1.
What are the key properties of 2-bromo-N-[3-[(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]propyl]acetamide?
2-bromo-N-[3-[(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]propyl]acetamide has a molecular weight of 450.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[(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]propyl]acetamide is sourced from PubChem (CID 90805856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).