(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

C24H33BrO2 — CID 54770025

IUPAC(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
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CC1CC1CCBr
InChIInChI=1S/C24H33BrO2/c1-23-9-6-20-19-5-3-18(26)13-16(19)2-4-21(20)22(23)7-10-24(23,27)14-17-12-15(17)8-11-25/h3,5,13,15,17,20-22,26-27H,2,4,6-12,14H2,1H3/t15?,17?,20-,21-,22+,23+,24-/m1/s1
InChIKeyTXPHTLGCQOXNCE-CWIZEDJBSA-N
MW433.43 g/mol
LogP5.79
Rot. Bonds4

About (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

(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 (PubChem CID 54770025) has the molecular formula C24H33BrO2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54770025
Molecular FormulaC24H33BrO2
Molecular Weight433.43 g/mol
Exact Mass432.17
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CC1CC1CCBr
InChIInChI=1S/C24H33BrO2/c1-23-9-6-20-19-5-3-18(26)13-16(19)2-4-21(20)22(23)7-10-24(23,27)14-17-12-15(17)8-11-25/h3,5,13,15,17,20-22,26-27H,2,4,6-12,14H2,1H3/t15?,17?,20-,21-,22+,23+,24-/m1/s1
InChIKeyTXPHTLGCQOXNCE-CWIZEDJBSA-N
XLogP5.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 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
(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
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
(8R,9S,13S,14S,17R)-13-methyl-17-[(Z)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10267543
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
(8R,9S,13S,14S,17R)-13-methyl-17-[[4-(trifluoromethyl)phenyl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 54769803
(13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 58650868

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CC1CC1CCBr.
What is the InChIKey of (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?
The InChIKey is TXPHTLGCQOXNCE-CWIZEDJBSA-N. The full InChI is InChI=1S/C24H33BrO2/c1-23-9-6-20-19-5-3-18(26)13-16(19)2-4-21(20)22(23)7-10-24(23,27)14-17-12-15(17)8-11-25/h3,5,13,15,17,20-22,26-27H,2,4,6-12,14H2,1H3/t15?,17?,20-,21-,22+,23+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.43 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54770025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).