[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone

C45H51FN2O3 — CID 6667590

IUPAC[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)C[C@@H](O)CC1
InChIInChI=1S/C45H51FN2O3/c1-32-7-6-23-44(2)42(22-24-45(44,51)31-47-25-27-48(28-26-47)38-18-16-37(46)17-19-38)40-21-11-33(29-39(49)20-10-32)30-41(40)43(50)36-14-12-35(13-15-36)34-8-4-3-5-9-34/h3-5,7-9,11-19,21,30,39,42,49,51H,6,10,20,22-29,31H2,1-2H3/t39-,42-,44-,45+/m0/s1
InChIKeyJCYAJXVTCGFKRR-CRYJPXJJSA-N
MW686.91 g/mol
LogP8.58
Rot. Bonds6

About [(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone

[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone (PubChem CID 6667590) has the molecular formula C45H51FN2O3 and a molecular weight of 686.91 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone
PubChem CID6667590
Molecular FormulaC45H51FN2O3
Molecular Weight686.91 g/mol
Exact Mass686.39
IUPAC Name[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)C[C@@H](O)CC1
InChIInChI=1S/C45H51FN2O3/c1-32-7-6-23-44(2)42(22-24-45(44,51)31-47-25-27-48(28-26-47)38-18-16-37(46)17-19-38)40-21-11-33(29-39(49)20-10-32)30-41(40)43(50)36-14-12-35(13-15-36)34-8-4-3-5-9-34/h3-5,7-9,11-19,21,30,39,42,49,51H,6,10,20,22-29,31H2,1-2H3/t39-,42-,44-,45+/m0/s1
InChIKeyJCYAJXVTCGFKRR-CRYJPXJJSA-N
XLogP8.58
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.91
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone?
The IUPAC name of [(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone (CID 6667590) is [(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone?
The canonical SMILES for [(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)C[C@@H](O)CC1.
What is the InChIKey of [(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone?
The InChIKey is JCYAJXVTCGFKRR-CRYJPXJJSA-N. The full InChI is InChI=1S/C45H51FN2O3/c1-32-7-6-23-44(2)42(22-24-45(44,51)31-47-25-27-48(28-26-47)38-18-16-37(46)17-19-38)40-21-11-33(29-39(49)20-10-32)30-41(40)43(50)36-14-12-35(13-15-36)34-8-4-3-5-9-34/h3-5,7-9,11-19,21,30,39,42,49,51H,6,10,20,22-29,31H2,1-2H3/t39-,42-,44-,45+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone?
[(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone has a molecular weight of 686.91 g/mol, XLogP of 8.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,13S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 6667590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).