[2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C28H36BrClO7 — CID 76970584

IUPAC[2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=C(Br)C(=O)C=C1C[C@H]3Cl
InChIInChI=1S/C28H36BrClO7/c1-6-22(34)36-13-21(33)28(37-23(35)7-2)14(3)8-16-24-18(30)9-15-10-19(31)17(29)11-26(15,4)25(24)20(32)12-27(16,28)5/h10-11,14,16,18,20,24-25,32H,6-9,12-13H2,1-5H3/t14-,16+,18-,20+,24-,25+,26+,27+,28+/m1/s1
InChIKeyKGOIPLURILEVAL-JCTPBSHKSA-N
MW599.95 g/mol
LogP4.67
Rot. Bonds6

About [2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

[2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 76970584) has the molecular formula C28H36BrClO7 and a molecular weight of 599.95 g/mol. Its IUPAC name is [2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
PubChem CID76970584
Molecular FormulaC28H36BrClO7
Molecular Weight599.95 g/mol
Exact Mass598.13
IUPAC Name[2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=C(Br)C(=O)C=C1C[C@H]3Cl
InChIInChI=1S/C28H36BrClO7/c1-6-22(34)36-13-21(33)28(37-23(35)7-2)14(3)8-16-24-18(30)9-15-10-19(31)17(29)11-26(15,4)25(24)20(32)12-27(16,28)5/h10-11,14,16,18,20,24-25,32H,6-9,12-13H2,1-5H3/t14-,16+,18-,20+,24-,25+,26+,27+,28+/m1/s1
InChIKeyKGOIPLURILEVAL-JCTPBSHKSA-N
XLogP4.67
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.95
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate with MolForge

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Related Compounds

[2-[(3Z,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-3-hydroxyimino-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 59810272
[2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22802062
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70615721
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22805977
[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
CID 89220051
[(8S,9S,10R,13S,14S,17R)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70626735
[(7S,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-7,11-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806009
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-bromoacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806102
[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88802344
[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-3-[2-(3-bromophenyl)ethoxyimino]-7-chloro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-[(E)-2-dimethylphosphorylethenyl]phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;[2-[(3E,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-3-[2-[3-(2-dimethylphosphorylethyl)phenyl]ethoxyimino]-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;ethene
CID 172938829
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22802000

Frequently Asked Questions

What is the IUPAC name of [2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 76970584) is [2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=C(Br)C(=O)C=C1C[C@H]3Cl.
What is the InChIKey of [2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The InChIKey is KGOIPLURILEVAL-JCTPBSHKSA-N. The full InChI is InChI=1S/C28H36BrClO7/c1-6-22(34)36-13-21(33)28(37-23(35)7-2)14(3)8-16-24-18(30)9-15-10-19(31)17(29)11-26(15,4)25(24)20(32)12-27(16,28)5/h10-11,14,16,18,20,24-25,32H,6-9,12-13H2,1-5H3/t14-,16+,18-,20+,24-,25+,26+,27+,28+/m1/s1.
What are the key properties of [2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
[2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 599.95 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 76970584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).