[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

C46H53F2NO5 — CID 3303250

IUPAC[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
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccccc2)CC(O)COCc2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C46H53F2NO5/c1-32-10-9-22-45(2)41(39-19-16-35(24-37(50)18-15-32)25-40(39)44(52)36-17-20-42(47)43(48)26-36)21-23-46(45,53)31-49(27-33-11-5-3-6-12-33)28-38(51)30-54-29-34-13-7-4-8-14-34/h3-8,10-14,16-17,19-20,25-26,37-38,41,50-51,53H,9,15,18,21-24,27-31H2,1-2H3
InChIKeyNPLORBAJAUHSEZ-UHFFFAOYSA-N
MW737.93 g/mol
LogP8.31
Rot. Bonds12

About [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

[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 (PubChem CID 3303250) has the molecular formula C46H53F2NO5 and a molecular weight of 737.93 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID3303250
Molecular FormulaC46H53F2NO5
Molecular Weight737.93 g/mol
Exact Mass737.39
IUPAC Name[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
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccccc2)CC(O)COCc2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C46H53F2NO5/c1-32-10-9-22-45(2)41(39-19-16-35(24-37(50)18-15-32)25-40(39)44(52)36-17-20-42(47)43(48)26-36)21-23-46(45,53)31-49(27-33-11-5-3-6-12-33)28-38(51)30-54-29-34-13-7-4-8-14-34/h3-8,10-14,16-17,19-20,25-26,37-38,41,50-51,53H,9,15,18,21-24,27-31H2,1-2H3
InChIKeyNPLORBAJAUHSEZ-UHFFFAOYSA-N
XLogP8.31
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.93
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylmethoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932562
4-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]-2,5-dihydropyrrol-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932849
[5-[[2,3-Dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-phenylmethanone
CID 3254585
(3,4-Difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3273585
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
[5,13-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
(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-[[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
[5,13-Dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3427974
[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
[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-(trifluoromethyl)phenyl]methanone
CID 3454129
(3,4-Difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 3471064

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccccc2)CC(O)COCc2ccccc2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.
What is the InChIKey of [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?
The InChIKey is NPLORBAJAUHSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53F2NO5/c1-32-10-9-22-45(2)41(39-19-16-35(24-37(50)18-15-32)25-40(39)44(52)36-17-20-42(47)43(48)26-36)21-23-46(45,53)31-49(27-33-11-5-3-6-12-33)28-38(51)30-54-29-34-13-7-4-8-14-34/h3-8,10-14,16-17,19-20,25-26,37-38,41,50-51,53H,9,15,18,21-24,27-31H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 737.93 g/mol, XLogP of 8.31, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 3303250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).