[(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate

C44H73ClO2 — CID 22844086

IUPAC[(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate
SMILESC#C[C@]1(OC(=O)C(Cl)CCCCCCCCCCCCCCCCCCCCCC)CC[C@H]2[C@@H]3CCC4CC=CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C44H73ClO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-41(45)42(46)47-44(5-2)35-33-40-39-31-30-36-27-25-26-28-37(36)38(39)32-34-43(40,44)3/h2,25-26,36-41H,4,6-24,27-35H2,1,3H3/t36?,37-,38+,39+,40-,41?,43-,44-/m0/s1
InChIKeyAEDOPJCKMXITLZ-ONSKJXACSA-N
MW669.52 g/mol
LogP13.54
Rot. Bonds23

About [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate

[(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate (PubChem CID 22844086) has the molecular formula C44H73ClO2 and a molecular weight of 669.52 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate.

Molecular Properties

Compound Name[(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate
PubChem CID22844086
Molecular FormulaC44H73ClO2
Molecular Weight669.52 g/mol
Exact Mass668.53
IUPAC Name[(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate
SMILESC#C[C@]1(OC(=O)C(Cl)CCCCCCCCCCCCCCCCCCCCCC)CC[C@H]2[C@@H]3CCC4CC=CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C44H73ClO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-41(45)42(46)47-44(5-2)35-33-40-39-31-30-36-27-25-26-28-37(36)38(39)32-34-43(40,44)3/h2,25-26,36-41H,4,6-24,27-35H2,1,3H3/t36?,37-,38+,39+,40-,41?,43-,44-/m0/s1
InChIKeyAEDOPJCKMXITLZ-ONSKJXACSA-N
XLogP13.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.52
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate with MolForge

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Related Compounds

(5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 125471566
[(9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 19688
[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-ethynyldodecanoate
CID 54003299
(17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate
CID 22976390
(5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91743752
[(5S,17R)-17-acetyloxy-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043762
chloromethyl 2-chlorodecanoate
CID 543259
[(10S,13S)-3-cyclopentyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 50986309
[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 165354000
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 169441516
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] azete-2-carboxylate
CID 56612891
[(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate
CID 159436512

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate?
The IUPAC name of [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate (CID 22844086) is [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate.
What is the SMILES notation for [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate?
The canonical SMILES for [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate is C#C[C@]1(OC(=O)C(Cl)CCCCCCCCCCCCCCCCCCCCCC)CC[C@H]2[C@@H]3CCC4CC=CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate?
The InChIKey is AEDOPJCKMXITLZ-ONSKJXACSA-N. The full InChI is InChI=1S/C44H73ClO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-41(45)42(46)47-44(5-2)35-33-40-39-31-30-36-27-25-26-28-37(36)38(39)32-34-43(40,44)3/h2,25-26,36-41H,4,6-24,27-35H2,1,3H3/t36?,37-,38+,39+,40-,41?,43-,44-/m0/s1.
What are the key properties of [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate?
[(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate has a molecular weight of 669.52 g/mol, XLogP of 13.54, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate is sourced from PubChem (CID 22844086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).