(4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

C37H56N2O4 — CID 46838675

IUPAC(4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C37H56N2O4/c1-25(11-14-34(43)39-20-18-38(19-21-39)17-7-10-26-8-5-4-6-9-26)29-12-13-30-35-31(24-33(42)37(29,30)3)36(2)16-15-28(40)22-27(36)23-32(35)41/h4-10,25,27-33,35,40-42H,11-24H2,1-3H3/b10-7+/t25-,27+,28-,29-,30+,31+,32-,33+,35+,36+,37-/m1/s1
InChIKeyMOVKYBBXWYNWRC-VVAMEHDISA-N
MW592.87 g/mol
LogP5.22
Rot. Bonds7

About (4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

(4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (PubChem CID 46838675) has the molecular formula C37H56N2O4 and a molecular weight of 592.87 g/mol. Its IUPAC name is (4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
PubChem CID46838675
Molecular FormulaC37H56N2O4
Molecular Weight592.87 g/mol
Exact Mass592.42
IUPAC Name(4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
SMILESC[C@H](CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C37H56N2O4/c1-25(11-14-34(43)39-20-18-38(19-21-39)17-7-10-26-8-5-4-6-9-26)29-12-13-30-35-31(24-33(42)37(29,30)3)36(2)16-15-28(40)22-27(36)23-32(35)41/h4-10,25,27-33,35,40-42H,11-24H2,1-3H3/b10-7+/t25-,27+,28-,29-,30+,31+,32-,33+,35+,36+,37-/m1/s1
InChIKeyMOVKYBBXWYNWRC-VVAMEHDISA-N
XLogP5.22
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The IUPAC name of (4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (CID 46838675) is (4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.
What is the SMILES notation for (4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The canonical SMILES for (4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is C[C@H](CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
The InChIKey is MOVKYBBXWYNWRC-VVAMEHDISA-N. The full InChI is InChI=1S/C37H56N2O4/c1-25(11-14-34(43)39-20-18-38(19-21-39)17-7-10-26-8-5-4-6-9-26)29-12-13-30-35-31(24-33(42)37(29,30)3)36(2)16-15-28(40)22-27(36)23-32(35)41/h4-10,25,27-33,35,40-42H,11-24H2,1-3H3/b10-7+/t25-,27+,28-,29-,30+,31+,32-,33+,35+,36+,37-/m1/s1.
What are the key properties of (4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?
(4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one has a molecular weight of 592.87 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is sourced from PubChem (CID 46838675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).