[(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate

C26H36BrClO5 — CID 56636184

IUPAC[(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate
SMILESC[C@H]1C[C@H]2[C@@H]3C[C@H](C)[C@](OC(=O)CCO)(C(=O)CCl)[C@@]3(C)CC[C@]2(Br)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C26H36BrClO5/c1-15-11-20-19-12-16(2)26(21(31)14-28,33-22(32)6-10-29)24(19,4)8-9-25(20,27)23(3)7-5-17(30)13-18(15)23/h13,15-16,19-20,29H,5-12,14H2,1-4H3/t15-,16-,19-,20-,23-,24-,25+,26-/m0/s1
InChIKeyWLZHKONOHRSACJ-STGPXTJLSA-N
MW543.93 g/mol
LogP5.00
Rot. Bonds5

About [(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate

[(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate (PubChem CID 56636184) has the molecular formula C26H36BrClO5 and a molecular weight of 543.93 g/mol. Its IUPAC name is [(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate.

Molecular Properties

Compound Name[(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate
PubChem CID56636184
Molecular FormulaC26H36BrClO5
Molecular Weight543.93 g/mol
Exact Mass542.14
IUPAC Name[(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate
SMILESC[C@H]1C[C@H]2[C@@H]3C[C@H](C)[C@](OC(=O)CCO)(C(=O)CCl)[C@@]3(C)CC[C@]2(Br)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C26H36BrClO5/c1-15-11-20-19-12-16(2)26(21(31)14-28,33-22(32)6-10-29)24(19,4)8-9-25(20,27)23(3)7-5-17(30)13-18(15)23/h13,15-16,19-20,29H,5-12,14H2,1-4H3/t15-,16-,19-,20-,23-,24-,25+,26-/m0/s1
InChIKeyWLZHKONOHRSACJ-STGPXTJLSA-N
XLogP5.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.93
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(8S,9R,10S,13S,14S,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88609390
[(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-2,8,13,15-tetramethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl] propanoate
CID 88609377
[(8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-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 88756857
[(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 91742260
[(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate
CID 10026377
[(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
[(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] pentanoate
CID 22802002
[(8S,9R,10S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565413
[17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 2792
[(8S,9R,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565412
[(9R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 24871310
[17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 23277346

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate?
The IUPAC name of [(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate (CID 56636184) is [(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate.
What is the SMILES notation for [(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate?
The canonical SMILES for [(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate is C[C@H]1C[C@H]2[C@@H]3C[C@H](C)[C@](OC(=O)CCO)(C(=O)CCl)[C@@]3(C)CC[C@]2(Br)[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of [(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate?
The InChIKey is WLZHKONOHRSACJ-STGPXTJLSA-N. The full InChI is InChI=1S/C26H36BrClO5/c1-15-11-20-19-12-16(2)26(21(31)14-28,33-22(32)6-10-29)24(19,4)8-9-25(20,27)23(3)7-5-17(30)13-18(15)23/h13,15-16,19-20,29H,5-12,14H2,1-4H3/t15-,16-,19-,20-,23-,24-,25+,26-/m0/s1.
What are the key properties of [(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate?
[(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate has a molecular weight of 543.93 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9R,10S,13S,14S,16S,17R)-9-bromo-17-(2-chloroacetyl)-6,10,13,16-tetramethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 3-hydroxypropanoate is sourced from PubChem (CID 56636184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).