(8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C31H39NO3 — CID 70359025

IUPAC(8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(N4CCCC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CO
InChIInChI=1S/C31H39NO3/c1-30-20-27(21-5-8-23(9-6-21)32-16-2-3-17-32)29-25-12-10-24(34)19-22(25)7-11-26(29)28(30)13-15-31(30,35)14-4-18-33/h4-6,8-9,14,19,26-28,33,35H,2-3,7,10-13,15-18,20H2,1H3/b14-4+/t26-,27+,28-,30-,31-/m0/s1
InChIKeyZCXNPQGFSOTLPL-MAQMUTATSA-N
MW473.66 g/mol
LogP5.47
Rot. Bonds4

About (8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70359025) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID70359025
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name(8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(N4CCCC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CO
InChIInChI=1S/C31H39NO3/c1-30-20-27(21-5-8-23(9-6-21)32-16-2-3-17-32)29-25-12-10-24(34)19-22(25)7-11-26(29)28(30)13-15-31(30,35)14-4-18-33/h4-6,8-9,14,19,26-28,33,35H,2-3,7,10-13,15-18,20H2,1H3/b14-4+/t26-,27+,28-,30-,31-/m0/s1
InChIKeyZCXNPQGFSOTLPL-MAQMUTATSA-N
XLogP5.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57137944
(8S,11R,13S,14S,17R)-11-(4-ethylphenyl)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67784603
(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57268659
N-[4-[(8S,11R,13S,14S,17R)-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]formamide
CID 88635943
(8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22849483
(8S,11R,13S,14S,17S)-13-methyl-17-propanoyl-17-prop-1-ynyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 20727974
[2-[(8S,13S,14S,17S)-13-methyl-3-oxo-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91294844
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57287719
[2-[(8S,11R,13S,14S,17S)-13-methyl-11-(4-morpholin-4-ylphenyl)-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 20728003
(11R,13S,17R)-17-hydroxy-13-methyl-11-(4-pyridin-3-ylphenyl)-17-(3,3,3-trifluoroprop-1-enyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 123555649
(8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90822925
(11R,13S)-17-hydroxy-13,17-dimethyl-11-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 118312064

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 70359025) is (8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(N4CCCC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CO.
What is the InChIKey of (8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ZCXNPQGFSOTLPL-MAQMUTATSA-N. The full InChI is InChI=1S/C31H39NO3/c1-30-20-27(21-5-8-23(9-6-21)32-16-2-3-17-32)29-25-12-10-24(34)19-22(25)7-11-26(29)28(30)13-15-31(30,35)14-4-18-33/h4-6,8-9,14,19,26-28,33,35H,2-3,7,10-13,15-18,20H2,1H3/b14-4+/t26-,27+,28-,30-,31-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 473.66 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70359025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).