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

C37H56N2O3 — CID 44563541

IUPAC(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-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]3CC[C@]12C
InChIInChI=1S/C37H56N2O3/c1-26(11-14-34(42)39-22-20-38(21-23-39)19-7-10-27-8-5-4-6-9-27)30-12-13-31-35-32(16-18-37(30,31)3)36(2)17-15-29(40)24-28(36)25-33(35)41/h4-10,26,28-33,35,40-41H,11-25H2,1-3H3/b10-7+/t26-,28+,29-,30-,31+,32+,33-,35+,36+,37-/m1/s1
InChIKeyQEIVLZWJFZSSID-IAGURUCCSA-N
MW576.87 g/mol
LogP6.25
Rot. Bonds7

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

(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one (PubChem CID 44563541) has the molecular formula C37H56N2O3 and a molecular weight of 576.87 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
PubChem CID44563541
Molecular FormulaC37H56N2O3
Molecular Weight576.87 g/mol
Exact Mass576.43
IUPAC Name(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-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]3CC[C@]12C
InChIInChI=1S/C37H56N2O3/c1-26(11-14-34(42)39-22-20-38(21-23-39)19-7-10-27-8-5-4-6-9-27)30-12-13-31-35-32(16-18-37(30,31)3)36(2)17-15-29(40)24-28(36)25-33(35)41/h4-10,26,28-33,35,40-41H,11-25H2,1-3H3/b10-7+/t26-,28+,29-,30-,31+,32+,33-,35+,36+,37-/m1/s1
InChIKeyQEIVLZWJFZSSID-IAGURUCCSA-N
XLogP6.25
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one (CID 44563541) is (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-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]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one?
The InChIKey is QEIVLZWJFZSSID-IAGURUCCSA-N. The full InChI is InChI=1S/C37H56N2O3/c1-26(11-14-34(42)39-22-20-38(21-23-39)19-7-10-27-8-5-4-6-9-27)30-12-13-31-35-32(16-18-37(30,31)3)36(2)17-15-29(40)24-28(36)25-33(35)41/h4-10,26,28-33,35,40-41H,11-25H2,1-3H3/b10-7+/t26-,28+,29-,30-,31+,32+,33-,35+,36+,37-/m1/s1.
What are the key properties of (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one?
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one has a molecular weight of 576.87 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 44563541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).