[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate

C27H36BrFO7 — CID 156597039

IUPAC[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H36BrFO7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(29)19-11-16(31)7-9-24(19,3)27(18,28)21(32)13-25(17,26)4/h11,17-18,20-21,32H,5-10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKeyPITYENBVMJWYAT-JTQPXKBDSA-N
MW571.48 g/mol
LogP4.17
Rot. Bonds6

About [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate

[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 156597039) has the molecular formula C27H36BrFO7 and a molecular weight of 571.48 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID156597039
Molecular FormulaC27H36BrFO7
Molecular Weight571.48 g/mol
Exact Mass570.16
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H36BrFO7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(29)19-11-16(31)7-9-24(19,3)27(18,28)21(32)13-25(17,26)4/h11,17-18,20-21,32H,5-10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKeyPITYENBVMJWYAT-JTQPXKBDSA-N
XLogP4.17
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate with MolForge

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Related Compounds

[2-[(8S,10S,13S,14S,17R)-17-acetyloxy-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90473350
[2-[(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 131880873
[2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 88761431
[(6S,8S,9R,10S,13S,14S)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 53302059
[(8S,9R,10S,11S,13S,14S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 163285717
[(6S,8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-10,13-dimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 134311485
[(9R,10S,11S,13S,17R)-17-(2-acetyloxyacetyl)-9-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 140563310
[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70360420
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-bromo-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 21116691
[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70518010
[(8R,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 12940546
[3-[(2S,8S,14S,15S,17R)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxopropyl] acetate
CID 46892694

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate (CID 156597039) is [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is PITYENBVMJWYAT-JTQPXKBDSA-N. The full InChI is InChI=1S/C27H36BrFO7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(29)19-11-16(31)7-9-24(19,3)27(18,28)21(32)13-25(17,26)4/h11,17-18,20-21,32H,5-10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1.
What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate?
[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 571.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 156597039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).