[(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate

C23H29ClO2 — CID 54433244

IUPAC[(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate
SMILESCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=CCl)CC[C@@H]12
InChIInChI=1S/C23H29ClO2/c1-3-4-22(25)26-17-7-9-18-15(13-17)5-8-20-19(18)11-12-23(2)16(14-24)6-10-21(20)23/h7,9,13-14,19-21H,3-6,8,10-12H2,1-2H3/t19-,20-,21+,23-/m1/s1
InChIKeyWIYZEBOTIHXAMM-CUDBPUKSSA-N
MW372.94 g/mol
LogP6.37
Rot. Bonds3

About [(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate

[(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate (PubChem CID 54433244) has the molecular formula C23H29ClO2 and a molecular weight of 372.94 g/mol. Its IUPAC name is [(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate.

Molecular Properties

Compound Name[(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate
PubChem CID54433244
Molecular FormulaC23H29ClO2
Molecular Weight372.94 g/mol
Exact Mass372.19
IUPAC Name[(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate
SMILESCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=CCl)CC[C@@H]12
InChIInChI=1S/C23H29ClO2/c1-3-4-22(25)26-17-7-9-18-15(13-17)5-8-20-19(18)11-12-23(2)16(14-24)6-10-21(20)23/h7,9,13-14,19-21H,3-6,8,10-12H2,1-2H3/t19-,20-,21+,23-/m1/s1
InChIKeyWIYZEBOTIHXAMM-CUDBPUKSSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.94
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate with MolForge

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Related Compounds

6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 178072249
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 162871617
ethane;(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-octadec-9-enoate
CID 143766004
ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 11279675
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate
CID 171341990
(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 139263490
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
[(8S,9R,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 11873525
(13S)-17-ethylidene-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 91039196
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate
CID 3279509
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
CID 70547764
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate?
The IUPAC name of [(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate (CID 54433244) is [(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate.
What is the SMILES notation for [(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate?
The canonical SMILES for [(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate is CCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=CCl)CC[C@@H]12.
What is the InChIKey of [(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate?
The InChIKey is WIYZEBOTIHXAMM-CUDBPUKSSA-N. The full InChI is InChI=1S/C23H29ClO2/c1-3-4-22(25)26-17-7-9-18-15(13-17)5-8-20-19(18)11-12-23(2)16(14-24)6-10-21(20)23/h7,9,13-14,19-21H,3-6,8,10-12H2,1-2H3/t19-,20-,21+,23-/m1/s1.
What are the key properties of [(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate?
[(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate has a molecular weight of 372.94 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S)-17-(chloromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] butanoate is sourced from PubChem (CID 54433244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).