[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone

C39H47FN2O3 — CID 6725225

IUPAC[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccccc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C39H47FN2O3/c1-35-15-12-30(43)24-37(35)18-19-39(31(25-37)34(44)27-6-4-3-5-7-27)32(35)13-16-36(2)33(39)14-17-38(36,45)26-41-20-22-42(23-21-41)29-10-8-28(40)9-11-29/h3-11,18-19,25,30,32-33,43,45H,12-17,20-24,26H2,1-2H3/t30?,32-,33-,35-,36+,37+,38-,39-/m1/s1
InChIKeyBOTMDJBCISRWKS-ZNPBQBGZSA-N
MW610.81 g/mol
LogP6.42
Rot. Bonds5

About [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone

[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone (PubChem CID 6725225) has the molecular formula C39H47FN2O3 and a molecular weight of 610.81 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
PubChem CID6725225
Molecular FormulaC39H47FN2O3
Molecular Weight610.81 g/mol
Exact Mass610.36
IUPAC Name[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccccc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C39H47FN2O3/c1-35-15-12-30(43)24-37(35)18-19-39(31(25-37)34(44)27-6-4-3-5-7-27)32(35)13-16-36(2)33(39)14-17-38(36,45)26-41-20-22-42(23-21-41)29-10-8-28(40)9-11-29/h3-11,18-19,25,30,32-33,43,45H,12-17,20-24,26H2,1-2H3/t30?,32-,33-,35-,36+,37+,38-,39-/m1/s1
InChIKeyBOTMDJBCISRWKS-ZNPBQBGZSA-N
XLogP6.42
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?
The IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone (CID 6725225) is [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone.
What is the SMILES notation for [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?
The canonical SMILES for [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccccc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?
The InChIKey is BOTMDJBCISRWKS-ZNPBQBGZSA-N. The full InChI is InChI=1S/C39H47FN2O3/c1-35-15-12-30(43)24-37(35)18-19-39(31(25-37)34(44)27-6-4-3-5-7-27)32(35)13-16-36(2)33(39)14-17-38(36,45)26-41-20-22-42(23-21-41)29-10-8-28(40)9-11-29/h3-11,18-19,25,30,32-33,43,45H,12-17,20-24,26H2,1-2H3/t30?,32-,33-,35-,36+,37+,38-,39-/m1/s1.
What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?
[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone has a molecular weight of 610.81 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone is sourced from PubChem (CID 6725225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).