[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate

C36H51NO6 — CID 139058736

IUPAC[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate
SMILESCOc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OCCN1CCCCC1.O
InChIInChI=1S/C36H49NO5.H2O/c1-24(38)42-28-12-14-35(2)27(23-28)9-10-29-30(35)13-15-36(3)31(29)22-26(34(36)39)20-25-8-11-32(33(21-25)40-4)41-19-18-37-16-6-5-7-17-37;/h8-9,11,20-21,28-31H,5-7,10,12-19,22-23H2,1-4H3;1H2/b26-20+;/t28-,29+,30-,31-,35-,36-;/m0./s1
InChIKeyUJCWTDBOEBBVNL-LQQVLOLGSA-N
MW593.80 g/mol
LogP6.19
Rot. Bonds7

About [(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate

[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate (PubChem CID 139058736) has the molecular formula C36H51NO6 and a molecular weight of 593.80 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate
PubChem CID139058736
Molecular FormulaC36H51NO6
Molecular Weight593.80 g/mol
Exact Mass593.37
IUPAC Name[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate
SMILESCOc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OCCN1CCCCC1.O
InChIInChI=1S/C36H49NO5.H2O/c1-24(38)42-28-12-14-35(2)27(23-28)9-10-29-30(35)13-15-36(3)31(29)22-26(34(36)39)20-25-8-11-32(33(21-25)40-4)41-19-18-37-16-6-5-7-17-37;/h8-9,11,20-21,28-31H,5-7,10,12-19,22-23H2,1-4H3;1H2/b26-20+;/t28-,29+,30-,31-,35-,36-;/m0./s1
InChIKeyUJCWTDBOEBBVNL-LQQVLOLGSA-N
XLogP6.19
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.80
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 25179035
[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 51033848
[(3S,8R,9S,10R,13S,14S,16E)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 25179600
[(3S,8S,9R,10R,13R,14R,16E)-10,13-dimethyl-16-(naphthalen-2-ylmethylidene)-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124906666
[(16E)-10,13-dimethyl-17-oxo-16-(pyrrolidin-1-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5358289
(10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91531556
(3R,8R,9S,10R,13S,14S,16E)-16-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567185
(2E)-2-(3-acetyloxy-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-ylidene)acetic acid
CID 5385954
[(3S,8R,9S,10R,13S,14S)-16-[(1,3-dimethylpyrazol-4-yl)methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 171131486
[(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 177477579
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate (CID 139058736) is [(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate is COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)ccc1OCCN1CCCCC1.O.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate?
The InChIKey is UJCWTDBOEBBVNL-LQQVLOLGSA-N. The full InChI is InChI=1S/C36H49NO5.H2O/c1-24(38)42-28-12-14-35(2)27(23-28)9-10-29-30(35)13-15-36(3)31(29)22-26(34(36)39)20-25-8-11-32(33(21-25)40-4)41-19-18-37-16-6-5-7-17-37;/h8-9,11,20-21,28-31H,5-7,10,12-19,22-23H2,1-4H3;1H2/b26-20+;/t28-,29+,30-,31-,35-,36-;/m0./s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate?
[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate has a molecular weight of 593.80 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate is sourced from PubChem (CID 139058736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).