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

C27H37BrO4 — CID 99572884

IUPAC[(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](Oc5ccccc5)CC[C@H]4[C@@H]3C[C@@H](Br)[C@]2(O)C1
InChIInChI=1S/C27H37BrO4/c1-17(29)31-19-11-14-26(3)22-12-13-25(2)21(20(22)15-23(28)27(26,30)16-19)9-10-24(25)32-18-7-5-4-6-8-18/h4-8,19-24,30H,9-16H2,1-3H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1
InChIKeyITFRLFYVHXDNCR-ULFSDKRUSA-N
MW505.49 g/mol
LogP5.90
Rot. Bonds3

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

[(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 99572884) has the molecular formula C27H37BrO4 and a molecular weight of 505.49 g/mol. Its IUPAC name is [(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID99572884
Molecular FormulaC27H37BrO4
Molecular Weight505.49 g/mol
Exact Mass504.19
IUPAC Name[(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](Oc5ccccc5)CC[C@H]4[C@@H]3C[C@@H](Br)[C@]2(O)C1
InChIInChI=1S/C27H37BrO4/c1-17(29)31-19-11-14-26(3)22-12-13-25(2)21(20(22)15-23(28)27(26,30)16-19)9-10-24(25)32-18-7-5-4-6-8-18/h4-8,19-24,30H,9-16H2,1-3H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1
InChIKeyITFRLFYVHXDNCR-ULFSDKRUSA-N
XLogP5.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
[(3S,5S,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67872837
[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572891
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-6,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70585461
[(8R,9R,10R,13S,14S)-17-acetyloxy-5-(2-bromoethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57209343
[3-acetyloxy-9a-hydroxy-10-(hydroxymethyl)-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 4286649
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
[(1S,2R,5R,7R,8S,10R,11R,14R,15R)-8-acetyloxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 125030671

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 99572884) is [(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](Oc5ccccc5)CC[C@H]4[C@@H]3C[C@@H](Br)[C@]2(O)C1.
What is the InChIKey of [(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is ITFRLFYVHXDNCR-ULFSDKRUSA-N. The full InChI is InChI=1S/C27H37BrO4/c1-17(29)31-19-11-14-26(3)22-12-13-25(2)21(20(22)15-23(28)27(26,30)16-19)9-10-24(25)32-18-7-5-4-6-8-18/h4-8,19-24,30H,9-16H2,1-3H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1.
What are the key properties of [(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 505.49 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 99572884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).