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

C22H28O3 — CID 10382635

IUPAC[(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESC=C[C@]12CC[C@]3(C)C[C@H](OC(C)=O)C[C@H]3[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C22H28O3/c1-4-22-10-9-21(3)13-17(25-14(2)23)12-20(21)19(22)7-5-15-11-16(24)6-8-18(15)22/h4,6,8,11,17,19-20,24H,1,5,7,9-10,12-13H2,2-3H3/t17-,19+,20+,21-,22-/m1/s1
InChIKeyVXBBTYWDZFXNRE-WHCFWRGISA-N
MW340.46 g/mol
LogP4.52
Rot. Bonds2

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

[(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 10382635) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID10382635
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESC=C[C@]12CC[C@]3(C)C[C@H](OC(C)=O)C[C@H]3[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C22H28O3/c1-4-22-10-9-21(3)13-17(25-14(2)23)12-20(21)19(22)7-5-15-11-16(24)6-8-18(15)22/h4,6,8,11,17,19-20,24H,1,5,7,9-10,12-13H2,2-3H3/t17-,19+,20+,21-,22-/m1/s1
InChIKeyVXBBTYWDZFXNRE-WHCFWRGISA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(8S,9R,13R,14S,16R)-9-ethenyl-13-ethyl-3-hydroxy-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10360798
[(13R,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 3-sulfamoylbenzoate
CID 44610427
(8S,9R,13R,14S,16R)-9-but-1-enyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 69104870
[(7R,9R,13R,16R)-9-ethenyl-7-fluoro-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 2-chloro-5-sulfamoylbenzoate
CID 16657816
[(8S,9R,13S,14S,16R,17R)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 3-sulfamoylbenzoate
CID 68811666
[(7R,9R,13R,16R)-3-acetyloxy-9-ethenyl-7,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 2-chloro-5-sulfamoylbenzoate
CID 16656854
[(9R,13S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 68811683
(8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 90910768
(8S,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde
CID 87695790
(8S,9R,13S,14S,16R)-17,17-difluoro-3,16-dihydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbaldehyde
CID 87695789
[2-[(9S,13S,16R,17R)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-4-sulfamoylbenzoyl] 2-chloro-3-[(9R,13S,16S,17S)-9-ethenyl-17-fluoro-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-5-sulfamoylbenzoate
CID 87298512
(8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene
CID 90729178

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate (CID 10382635) is [(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate is C=C[C@]12CC[C@]3(C)C[C@H](OC(C)=O)C[C@H]3[C@@H]1CCc1cc(O)ccc12.
What is the InChIKey of [(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is VXBBTYWDZFXNRE-WHCFWRGISA-N. The full InChI is InChI=1S/C22H28O3/c1-4-22-10-9-21(3)13-17(25-14(2)23)12-20(21)19(22)7-5-15-11-16(24)6-8-18(15)22/h4,6,8,11,17,19-20,24H,1,5,7,9-10,12-13H2,2-3H3/t17-,19+,20+,21-,22-/m1/s1.
What are the key properties of [(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
[(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 340.46 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,13R,14S,16R)-9-ethenyl-3-hydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 10382635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).