(8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C37H36O2 — CID 138984845

IUPAC(8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(-c5ccc([C@H](/C=C/c6ccccc6)c6ccccc6)o5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C37H36O2/c1-37-23-22-31-29-16-14-28(24-27(29)13-17-32(31)33(37)18-21-36(37)38)34-19-20-35(39-34)30(26-10-6-3-7-11-26)15-12-25-8-4-2-5-9-25/h2-12,14-16,19-20,24,30-33H,13,17-18,21-23H2,1H3/b15-12+/t30-,31-,32-,33+,37+/m1/s1
InChIKeyNLFRKOSMVBGXBC-XJDRDKPSSA-N
MW512.69 g/mol
LogP9.22
Rot. Bonds5

About (8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 138984845) has the molecular formula C37H36O2 and a molecular weight of 512.69 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID138984845
Molecular FormulaC37H36O2
Molecular Weight512.69 g/mol
Exact Mass512.27
IUPAC Name(8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(-c5ccc([C@H](/C=C/c6ccccc6)c6ccccc6)o5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C37H36O2/c1-37-23-22-31-29-16-14-28(24-27(29)13-17-32(31)33(37)18-21-36(37)38)34-19-20-35(39-34)30(26-10-6-3-7-11-26)15-12-25-8-4-2-5-9-25/h2-12,14-16,19-20,24,30-33H,13,17-18,21-23H2,1H3/b15-12+/t30-,31-,32-,33+,37+/m1/s1
InChIKeyNLFRKOSMVBGXBC-XJDRDKPSSA-N
XLogP9.22
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 138984845) is (8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(-c5ccc([C@H](/C=C/c6ccccc6)c6ccccc6)o5)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is NLFRKOSMVBGXBC-XJDRDKPSSA-N. The full InChI is InChI=1S/C37H36O2/c1-37-23-22-31-29-16-14-28(24-27(29)13-17-32(31)33(37)18-21-36(37)38)34-19-20-35(39-34)30(26-10-6-3-7-11-26)15-12-25-8-4-2-5-9-25/h2-12,14-16,19-20,24,30-33H,13,17-18,21-23H2,1H3/b15-12+/t30-,31-,32-,33+,37+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 512.69 g/mol, XLogP of 9.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-[5-[(E,1R)-1,3-diphenylprop-2-enyl]furan-2-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 138984845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).