5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

C37H48N2O4 — CID 24988777

IUPAC5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC/C(=N\OCCN3CCC(c4ccccc4)CC3)C=C1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C37H48N2O4/c1-35-17-12-30(38-43-23-22-39-20-15-27(16-21-39)26-6-4-3-5-7-26)24-29(35)9-10-33-32(35)13-18-36(2)31(14-19-37(33,36)41)28-8-11-34(40)42-25-28/h3-8,11,24-25,27,31-33,41H,9-10,12-23H2,1-2H3/b38-30+/t31-,32?,33?,35+,36-,37+/m1/s1
InChIKeyANMQDBUGMMLQMJ-SASPCRDTSA-N
MW584.80 g/mol
LogP7.05
Rot. Bonds6

About 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 24988777) has the molecular formula C37H48N2O4 and a molecular weight of 584.80 g/mol. Its IUPAC name is 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

Compound Name5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID24988777
Molecular FormulaC37H48N2O4
Molecular Weight584.80 g/mol
Exact Mass584.36
IUPAC Name5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC/C(=N\OCCN3CCC(c4ccccc4)CC3)C=C1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C37H48N2O4/c1-35-17-12-30(38-43-23-22-39-20-15-27(16-21-39)26-6-4-3-5-7-26)24-29(35)9-10-33-32(35)13-18-36(2)31(14-19-37(33,36)41)28-8-11-34(40)42-25-28/h3-8,11,24-25,27,31-33,41H,9-10,12-23H2,1-2H3/b38-30+/t31-,32?,33?,35+,36-,37+/m1/s1
InChIKeyANMQDBUGMMLQMJ-SASPCRDTSA-N
XLogP7.05
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one with MolForge

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Related Compounds

5-[(3E)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143729159
5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 24988435
ethane;5-[(3E,8R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143729142
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 162072033
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90777133
5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 89030868
5-[(13R,14S,17R)-14-hydroxy-3-imino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 89343760
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143939780
5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 87370308
1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea
CID 90009709
[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate
CID 155269178
5-[(13R)-3-[(6R)-3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 58627302

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The IUPAC name of 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 24988777) is 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.
What is the SMILES notation for 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The canonical SMILES for 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@]12CC/C(=N\OCCN3CCC(c4ccccc4)CC3)C=C1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The InChIKey is ANMQDBUGMMLQMJ-SASPCRDTSA-N. The full InChI is InChI=1S/C37H48N2O4/c1-35-17-12-30(38-43-23-22-39-20-15-27(16-21-39)26-6-4-3-5-7-26)24-29(35)9-10-33-32(35)13-18-36(2)31(14-19-37(33,36)41)28-8-11-34(40)42-25-28/h3-8,11,24-25,27,31-33,41H,9-10,12-23H2,1-2H3/b38-30+/t31-,32?,33?,35+,36-,37+/m1/s1.
What are the key properties of 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 584.80 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 24988777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).