[(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]-(furan-2-yl)methanone

C37H45FN2O4 — CID 6725574

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]-(furan-2-yl)methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C37H45FN2O4/c1-26-5-3-16-36(2)33(15-17-37(36,43)25-39-18-20-40(21-19-39)29-11-9-28(38)10-12-29)31-14-8-27(23-30(41)13-7-26)24-32(31)35(42)34-6-4-22-44-34/h4-6,8-12,14,22,24,30,33,41,43H,3,7,13,15-21,23,25H2,1-2H3/t30-,33-,36-,37+/m0/s1
InChIKeyNGCWYLHMOWLZQL-IZYWYCCYSA-N
MW600.78 g/mol
LogP6.51
Rot. Bonds5

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]-(furan-2-yl)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]-(furan-2-yl)methanone (PubChem CID 6725574) has the molecular formula C37H45FN2O4 and a molecular weight of 600.78 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]-(furan-2-yl)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]-(furan-2-yl)methanone
PubChem CID6725574
Molecular FormulaC37H45FN2O4
Molecular Weight600.78 g/mol
Exact Mass600.34
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]-(furan-2-yl)methanone
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C37H45FN2O4/c1-26-5-3-16-36(2)33(15-17-37(36,43)25-39-18-20-40(21-19-39)29-11-9-28(38)10-12-29)31-14-8-27(23-30(41)13-7-26)24-32(31)35(42)34-6-4-22-44-34/h4-6,8-12,14,22,24,30,33,41,43H,3,7,13,15-21,23,25H2,1-2H3/t30-,33-,36-,37+/m0/s1
InChIKeyNGCWYLHMOWLZQL-IZYWYCCYSA-N
XLogP6.51
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-(furan-2-yl)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]-(furan-2-yl)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]-(furan-2-yl)methanone (CID 6725574) 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]-(furan-2-yl)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]-(furan-2-yl)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]-(furan-2-yl)methanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccc(cc2C(=O)c2ccco2)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]-(furan-2-yl)methanone?
The InChIKey is NGCWYLHMOWLZQL-IZYWYCCYSA-N. The full InChI is InChI=1S/C37H45FN2O4/c1-26-5-3-16-36(2)33(15-17-37(36,43)25-39-18-20-40(21-19-39)29-11-9-28(38)10-12-29)31-14-8-27(23-30(41)13-7-26)24-32(31)35(42)34-6-4-22-44-34/h4-6,8-12,14,22,24,30,33,41,43H,3,7,13,15-21,23,25H2,1-2H3/t30-,33-,36-,37+/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]-(furan-2-yl)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]-(furan-2-yl)methanone has a molecular weight of 600.78 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-(furan-2-yl)methanone is sourced from PubChem (CID 6725574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).