[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

C37H50F3NO6 — CID 3391611

IUPAC[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
SMILESCOCCCN(CC(O)CO)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C37H50F3NO6/c1-32-11-8-26(43)19-34(32)14-15-36(28(20-34)31(45)24-6-4-7-25(18-24)37(38,39)40)29(32)9-12-33(2)30(36)10-13-35(33,46)23-41(16-5-17-47-3)21-27(44)22-42/h4,6-7,14-15,18,20,26-27,29-30,42-44,46H,5,8-13,16-17,19,21-23H2,1-3H3
InChIKeyOBCVDIJYSVHQKW-UHFFFAOYSA-N
MW661.80 g/mol
LogP5.17
Rot. Bonds11

About [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

[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 (PubChem CID 3391611) has the molecular formula C37H50F3NO6 and a molecular weight of 661.80 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID3391611
Molecular FormulaC37H50F3NO6
Molecular Weight661.80 g/mol
Exact Mass661.36
IUPAC Name[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
SMILESCOCCCN(CC(O)CO)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C37H50F3NO6/c1-32-11-8-26(43)19-34(32)14-15-36(28(20-34)31(45)24-6-4-7-25(18-24)37(38,39)40)29(32)9-12-33(2)30(36)10-13-35(33,46)23-41(16-5-17-47-3)21-27(44)22-42/h4,6-7,14-15,18,20,26-27,29-30,42-44,46H,5,8-13,16-17,19,21-23H2,1-3H3
InChIKeyOBCVDIJYSVHQKW-UHFFFAOYSA-N
XLogP5.17
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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

Launch Full Analysis

Related Compounds

1-[[(5S,6S,10R,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide
CID 23760097
1-[5-[[1-Adamantylmethyl(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]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3252020
(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 3255994
(5-methyl-2-propan-2-ylcyclohexyl) N-(1-adamantylmethyl)-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
CID 3261612
[5,13-Dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3269042
(5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
CID 3298193
N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide
CID 3301183
[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
ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate
CID 3357033
[5-[[2,3-Dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3363967

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCCCN(CC(O)CO)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C.
What is the InChIKey of [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?
The InChIKey is OBCVDIJYSVHQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50F3NO6/c1-32-11-8-26(43)19-34(32)14-15-36(28(20-34)31(45)24-6-4-7-25(18-24)37(38,39)40)29(32)9-12-33(2)30(36)10-13-35(33,46)23-41(16-5-17-47-3)21-27(44)22-42/h4,6-7,14-15,18,20,26-27,29-30,42-44,46H,5,8-13,16-17,19,21-23H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 661.80 g/mol, XLogP of 5.17, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 3391611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).