[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone

C41H49F3N2O4 — CID 3371108

IUPAC[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccccc1N1CCN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)CC1
InChIInChI=1S/C41H49F3N2O4/c1-36-14-11-29(47)24-38(36)17-18-40(30(25-38)35(48)27-7-6-8-28(23-27)41(42,43)44)33(36)12-15-37(2)34(40)13-16-39(37,49)26-45-19-21-46(22-20-45)31-9-4-5-10-32(31)50-3/h4-10,17-18,23,25,29,33-34,47,49H,11-16,19-22,24,26H2,1-3H3
InChIKeyLOGSRXUHUJZRGY-UHFFFAOYSA-N
MW690.85 g/mol
LogP7.31
Rot. Bonds6

About [5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone

[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 3371108) has the molecular formula C41H49F3N2O4 and a molecular weight of 690.85 g/mol. Its IUPAC name is [5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID3371108
Molecular FormulaC41H49F3N2O4
Molecular Weight690.85 g/mol
Exact Mass690.36
IUPAC Name[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccccc1N1CCN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)CC1
InChIInChI=1S/C41H49F3N2O4/c1-36-14-11-29(47)24-38(36)17-18-40(30(25-38)35(48)27-7-6-8-28(23-27)41(42,43)44)33(36)12-15-37(2)34(40)13-16-39(37,49)26-45-19-21-46(22-20-45)31-9-4-5-10-32(31)50-3/h4-10,17-18,23,25,29,33-34,47,49H,11-16,19-22,24,26H2,1-3H3
InChIKeyLOGSRXUHUJZRGY-UHFFFAOYSA-N
XLogP7.31
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

US20230340011, Example 624.
CID 169312556
(10S,13S,17R)-17-hydroxy-17-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44270205
N-[(1S,3aS,5S,7aR)-5-hydroxy-7a-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide
CID 45783866
4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-(2-methoxyphenyl)benzamide
CID 53345386
(11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]phenyl]-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53345808
[4-[5-[[6,7-Bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 71242781
4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-(2-methoxyphenyl)benzamide
CID 88917955
(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]phenyl]-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89314730
(8S,11R,13S,14S,17R)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]phenyl]-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89314732
4-[(11R,13S,17R)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-(2-methoxyphenyl)benzamide
CID 89438119
2-[[2,6-Difluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one
CID 117940076
2-[[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one
CID 117940175

Frequently Asked Questions

What is the IUPAC name of [5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone (CID 3371108) is [5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone is COc1ccccc1N1CCN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)CC1.
What is the InChIKey of [5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is LOGSRXUHUJZRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F3N2O4/c1-36-14-11-29(47)24-38(36)17-18-40(30(25-38)35(48)27-7-6-8-28(23-27)41(42,43)44)33(36)12-15-37(2)34(40)13-16-39(37,49)26-45-19-21-46(22-20-45)31-9-4-5-10-32(31)50-3/h4-10,17-18,23,25,29,33-34,47,49H,11-16,19-22,24,26H2,1-3H3.
What are the key properties of [5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?
[5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 690.85 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,13-dihydroxy-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 3371108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).