[2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C26H35BrO12S2 — CID 88834103

IUPAC[2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3C(OS(C)(=O)=O)C(OS(C)(=O)=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)C(O)C[C@@]21C
InChIInChI=1S/C26H35BrO12S2/c1-13-9-16-20-22(39-41(6,35)36)21(38-40(5,33)34)17-10-15(29)7-8-23(17,3)25(20,27)18(30)11-24(16,4)26(13,32)19(31)12-37-14(2)28/h7-8,10,13,16,18,20-22,30,32H,9,11-12H2,1-6H3/t13?,16-,18?,20+,21?,22?,23-,24-,25+,26-/m0/s1
InChIKeyUNYJEEICKPFXFS-LNWJAMMLSA-N
MW683.59 g/mol
LogP0.80
Rot. Bonds7

About [2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 88834103) has the molecular formula C26H35BrO12S2 and a molecular weight of 683.59 g/mol. Its IUPAC name is [2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID88834103
Molecular FormulaC26H35BrO12S2
Molecular Weight683.59 g/mol
Exact Mass682.08
IUPAC Name[2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3C(OS(C)(=O)=O)C(OS(C)(=O)=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)C(O)C[C@@]21C
InChIInChI=1S/C26H35BrO12S2/c1-13-9-16-20-22(39-41(6,35)36)21(38-40(5,33)34)17-10-15(29)7-8-23(17,3)25(20,27)18(30)11-24(16,4)26(13,32)19(31)12-37-14(2)28/h7-8,10,13,16,18,20-22,30,32H,9,11-12H2,1-6H3/t13?,16-,18?,20+,21?,22?,23-,24-,25+,26-/m0/s1
InChIKeyUNYJEEICKPFXFS-LNWJAMMLSA-N
XLogP0.80
TPSA187.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.59
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(6S,7R,8R,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 18594217
[2-[(7R,8R,9R,10S,11S,13S,14S,16R,17R)-9-bromo-7-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22806087
[2-[(8R,9R,11S,13S,14S,16S)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 169435303
[2-[(8S,9R,10S,13S,14S,17R)-6-fluoro-9,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70552504
[2-[(7S,8R,9R,10S,11S,13S,14S,16R,17R)-9-chloro-7,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805986
[2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11-hydroxy-17-(methoxymethoxy)-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70446434
ethane;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 123133941
[2-[(8S,9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 5284539
[2-[(8S,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91365153
[2-[(8S,9S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 12526634
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91884660
[2-[(9R,11S,16R,17S)-9-bromo-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 167335345

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 88834103) is [2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3C(OS(C)(=O)=O)C(OS(C)(=O)=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)C(O)C[C@@]21C.
What is the InChIKey of [2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is UNYJEEICKPFXFS-LNWJAMMLSA-N. The full InChI is InChI=1S/C26H35BrO12S2/c1-13-9-16-20-22(39-41(6,35)36)21(38-40(5,33)34)17-10-15(29)7-8-23(17,3)25(20,27)18(30)11-24(16,4)26(13,32)19(31)12-37-14(2)28/h7-8,10,13,16,18,20-22,30,32H,9,11-12H2,1-6H3/t13?,16-,18?,20+,21?,22?,23-,24-,25+,26-/m0/s1.
What are the key properties of [2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 683.59 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8R,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-6,7-bis(methylsulfonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 88834103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).