(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

C36H49F2NO6 — CID 3428228

IUPAC(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
SMILESCOCCCN(CC(O)CO)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C36H49F2NO6/c1-32-10-7-24(41)18-34(32)13-14-36(26(19-34)31(43)23-5-6-27(37)28(38)17-23)29(32)8-11-33(2)30(36)9-12-35(33,44)22-39(15-4-16-45-3)20-25(42)21-40/h5-6,13-14,17,19,24-25,29-30,40-42,44H,4,7-12,15-16,18,20-22H2,1-3H3
InChIKeyXERXLBMMTOQESD-UHFFFAOYSA-N
MW629.79 g/mol
LogP4.43
Rot. Bonds11

About (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

(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 (PubChem CID 3428228) has the molecular formula C36H49F2NO6 and a molecular weight of 629.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID3428228
Molecular FormulaC36H49F2NO6
Molecular Weight629.79 g/mol
Exact Mass629.35
IUPAC Name(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
SMILESCOCCCN(CC(O)CO)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C36H49F2NO6/c1-32-10-7-24(41)18-34(32)13-14-36(26(19-34)31(43)23-5-6-27(37)28(38)17-23)29(32)8-11-33(2)30(36)9-12-35(33,44)22-39(15-4-16-45-3)20-25(42)21-40/h5-6,13-14,17,19,24-25,29-30,40-42,44H,4,7-12,15-16,18,20-22H2,1-3H3
InChIKeyXERXLBMMTOQESD-UHFFFAOYSA-N
XLogP4.43
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.79
LogP ≤ 54.43
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 (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 with MolForge

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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-(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-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
[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
3-[(6,6-Dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
CID 3374892
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCCN(CC(O)CO)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C.
What is the InChIKey of (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?
The InChIKey is XERXLBMMTOQESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F2NO6/c1-32-10-7-24(41)18-34(32)13-14-36(26(19-34)31(43)23-5-6-27(37)28(38)17-23)29(32)8-11-33(2)30(36)9-12-35(33,44)22-39(15-4-16-45-3)20-25(42)21-40/h5-6,13-14,17,19,24-25,29-30,40-42,44H,4,7-12,15-16,18,20-22H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 629.79 g/mol, XLogP of 4.43, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 3428228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).