[5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone

C50H63F2NO5 — CID 3454097

IUPAC[5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)COCc1ccccc1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C50H63F2NO5/c1-45-13-10-37(54)25-48(45)16-17-50(39(26-48)44(56)36-8-9-40(51)41(52)21-36)42(45)11-14-46(2)43(50)12-15-49(46,57)31-53(27-38(55)29-58-28-32-6-4-3-5-7-32)30-47-22-33-18-34(23-47)20-35(19-33)24-47/h3-9,16-17,21,26,33-35,37-38,42-43,54-55,57H,10-15,18-20,22-25,27-31H2,1-2H3
InChIKeyZSHPJIKGNCWARX-UHFFFAOYSA-N
MW796.05 g/mol
LogP8.83
Rot. Bonds12

About [5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone

[5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone (PubChem CID 3454097) has the molecular formula C50H63F2NO5 and a molecular weight of 796.05 g/mol. Its IUPAC name is [5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
PubChem CID3454097
Molecular FormulaC50H63F2NO5
Molecular Weight796.05 g/mol
Exact Mass795.47
IUPAC Name[5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)COCc1ccccc1)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C50H63F2NO5/c1-45-13-10-37(54)25-48(45)16-17-50(39(26-48)44(56)36-8-9-40(51)41(52)21-36)42(45)11-14-46(2)43(50)12-15-49(46,57)31-53(27-38(55)29-58-28-32-6-4-3-5-7-32)30-47-22-33-18-34(23-47)20-35(19-33)24-47/h3-9,16-17,21,26,33-35,37-38,42-43,54-55,57H,10-15,18-20,22-25,27-31H2,1-2H3
InChIKeyZSHPJIKGNCWARX-UHFFFAOYSA-N
XLogP8.83
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.05
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone with MolForge

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Related Compounds

1-[5-[[1-Adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3284042
[5-[[Benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(3,4-difluorophenyl)methanone
CID 3303250
[5-[(4-Benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
CID 3314996
[5,13-Dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3319560
[5-[(4-Benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3321716
[5-[[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
CID 3321931
(3,4-Difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(oxolan-2-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3348446
[5-[[2,3-Dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3367616
[5-[[2,3-Dihydroxypropyl(3-methoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3391611
[5-[[Benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
CID 3407942
[5-(Azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
CID 3417820
(3,4-Difluorophenyl)-[5-[[2,3-dihydroxypropyl(3-methoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 3428228

Frequently Asked Questions

What is the IUPAC name of [5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone (CID 3454097) is [5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)COCc1ccccc1)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone?
The InChIKey is ZSHPJIKGNCWARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63F2NO5/c1-45-13-10-37(54)25-48(45)16-17-50(39(26-48)44(56)36-8-9-40(51)41(52)21-36)42(45)11-14-46(2)43(50)12-15-49(46,57)31-53(27-38(55)29-58-28-32-6-4-3-5-7-32)30-47-22-33-18-34(23-47)20-35(19-33)24-47/h3-9,16-17,21,26,33-35,37-38,42-43,54-55,57H,10-15,18-20,22-25,27-31H2,1-2H3.
What are the key properties of [5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone?
[5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone has a molecular weight of 796.05 g/mol, XLogP of 8.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-adamantylmethyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 3454097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).