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

C22H28O3 — CID 69104931

IUPAC[(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESC=C[C@@]12CCc3cc(O)ccc3[C@H]1CC[C@]1(C)[C@@H](OC(C)=O)CC[C@H]12
InChIInChI=1S/C22H28O3/c1-4-22-12-9-15-13-16(24)5-6-17(15)18(22)10-11-21(3)19(22)7-8-20(21)25-14(2)23/h4-6,13,18-20,24H,1,7-12H2,2-3H3/t18-,19-,20+,21+,22-/m1/s1
InChIKeyRVOGAZACODQXJY-LXHROKJGSA-N
MW340.46 g/mol
LogP4.74
Rot. Bonds2

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

[(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 69104931) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID69104931
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESC=C[C@@]12CCc3cc(O)ccc3[C@H]1CC[C@]1(C)[C@@H](OC(C)=O)CC[C@H]12
InChIInChI=1S/C22H28O3/c1-4-22-12-9-15-13-16(24)5-6-17(15)18(22)10-11-21(3)19(22)7-8-20(21)25-14(2)23/h4-6,13,18-20,24H,1,7-12H2,2-3H3/t18-,19-,20+,21+,22-/m1/s1
InChIKeyRVOGAZACODQXJY-LXHROKJGSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 90757796
[(8S,9S,13S,14S,17S)-3-benzoyloxy-8-ethenyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-sulfamoylbenzoate
CID 16662218
[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 18396193
(8S,9S,13S,14S,16R,17R)-8-ethenyl-16-fluoro-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 68657564
[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 20701580
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 71431740
[(8R,9S,13S,14S,17S)-17-acetyloxy-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate
CID 16662580
(9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 11385771
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2,2-dimethylpropanoate
CID 85170411
6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile
CID 11509423
(9S,11S,13S,14S,17S)-8-ethenyl-11-[(6R)-6-hydroxyheptyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 11315905

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (CID 69104931) is [(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is C=C[C@@]12CCc3cc(O)ccc3[C@H]1CC[C@]1(C)[C@@H](OC(C)=O)CC[C@H]12.
What is the InChIKey of [(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is RVOGAZACODQXJY-LXHROKJGSA-N. The full InChI is InChI=1S/C22H28O3/c1-4-22-12-9-15-13-16(24)5-6-17(15)18(22)10-11-21(3)19(22)7-8-20(21)25-14(2)23/h4-6,13,18-20,24H,1,7-12H2,2-3H3/t18-,19-,20+,21+,22-/m1/s1.
What are the key properties of [(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 340.46 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 69104931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).