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

C31H47BrF2O4 — CID 70626803

IUPAC[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC2=CC(Br)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(F)C(C)(C)F)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C31H47BrF2O4/c1-17(8-11-26(33)29(4,5)34)22-9-10-23-28-24(12-13-30(22,23)6)31(7)20(15-25(28)32)14-21(37-18(2)35)16-27(31)38-19(3)36/h15,17,21-28H,8-14,16H2,1-7H3/t17-,21-,22-,23+,24+,25?,26?,27+,28+,30-,31+/m1/s1
InChIKeyABRZJNSKTYZLPF-BXQNQFQHSA-N
MW601.61 g/mol
LogP7.91
Rot. Bonds7

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

[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 70626803) has the molecular formula C31H47BrF2O4 and a molecular weight of 601.61 g/mol. Its IUPAC name is [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID70626803
Molecular FormulaC31H47BrF2O4
Molecular Weight601.61 g/mol
Exact Mass600.26
IUPAC Name[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC2=CC(Br)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(F)C(C)(C)F)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C31H47BrF2O4/c1-17(8-11-26(33)29(4,5)34)22-9-10-23-28-24(12-13-30(22,23)6)31(7)20(15-25(28)32)14-21(37-18(2)35)16-27(31)38-19(3)36/h15,17,21-28H,8-14,16H2,1-7H3/t17-,21-,22-,23+,24+,25?,26?,27+,28+,30-,31+/m1/s1
InChIKeyABRZJNSKTYZLPF-BXQNQFQHSA-N
XLogP7.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13189277
[(1S,3R,7S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134990945
[(1S,7R,10R,13R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-phenylselanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 88834569
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57301562
[(3S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 174633661
methyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluorohexanoate
CID 54493171
[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate
CID 139846217
[(1S,3R,8S,9S,10R,13S,14S,17R)-1-acetyloxy-17-[(2S,3R)-3-acetyloxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14428785
[(3R,7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078507
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031709
[(3R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11236143
[(3R,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078506

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 70626803) is [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC2=CC(Br)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(F)C(C)(C)F)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is ABRZJNSKTYZLPF-BXQNQFQHSA-N. The full InChI is InChI=1S/C31H47BrF2O4/c1-17(8-11-26(33)29(4,5)34)22-9-10-23-28-24(12-13-30(22,23)6)31(7)20(15-25(28)32)14-21(37-18(2)35)16-27(31)38-19(3)36/h15,17,21-28H,8-14,16H2,1-7H3/t17-,21-,22-,23+,24+,25?,26?,27+,28+,30-,31+/m1/s1.
What are the key properties of [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 601.61 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-bromo-17-[(2R)-5,6-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 70626803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).