[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone

C38H46F3NO7 — CID 4169760

IUPAC[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccco4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)CC(O)CO
InChIInChI=1S/C38H46F3NO7/c1-33-12-9-25(44)18-35(33)15-16-37(28(19-35)32(46)29-4-3-17-48-29)30(33)10-13-34(2)31(37)11-14-36(34,47)23-42(21-26(45)22-43)20-24-5-7-27(8-6-24)49-38(39,40)41/h3-8,15-17,19,25-26,30-31,43-45,47H,9-14,18,20-23H2,1-2H3
InChIKeyDLGBAELNQMFATD-UHFFFAOYSA-N
MW685.78 g/mol
LogP5.81
Rot. Bonds10

About [5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone

[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone (PubChem CID 4169760) has the molecular formula C38H46F3NO7 and a molecular weight of 685.78 g/mol. Its IUPAC name is [5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone
PubChem CID4169760
Molecular FormulaC38H46F3NO7
Molecular Weight685.78 g/mol
Exact Mass685.32
IUPAC Name[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccco4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)CC(O)CO
InChIInChI=1S/C38H46F3NO7/c1-33-12-9-25(44)18-35(33)15-16-37(28(19-35)32(46)29-4-3-17-48-29)30(33)10-13-34(2)31(37)11-14-36(34,47)23-42(21-26(45)22-43)20-24-5-7-27(8-6-24)49-38(39,40)41/h3-8,15-17,19,25-26,30-31,43-45,47H,9-14,18,20-23H2,1-2H3
InChIKeyDLGBAELNQMFATD-UHFFFAOYSA-N
XLogP5.81
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130304012
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130306020
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 130306021
N-(2,2-difluoroethyl)-N-[1-[(14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 138510047
N-(2,2-difluoroethyl)-N-[1-[(14S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]furan-2-carboxamide
CID 138511474
(6S,8S,9R,10S,11S,13S,16R)-6,9-difluoro-16-[[furan-2-ylmethyl(methyl)amino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 144230542
[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]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 3251778
[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
ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3303248
N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-4,7,7-trimethyl-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3347785
[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)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 3353009
[5-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone
CID 3371099

Frequently Asked Questions

What is the IUPAC name of [5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone?
The IUPAC name of [5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone (CID 4169760) is [5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone.
What is the SMILES notation for [5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone?
The canonical SMILES for [5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccco4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)CC(O)CO.
What is the InChIKey of [5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone?
The InChIKey is DLGBAELNQMFATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3NO7/c1-33-12-9-25(44)18-35(33)15-16-37(28(19-35)32(46)29-4-3-17-48-29)30(33)10-13-34(2)31(37)11-14-36(34,47)23-42(21-26(45)22-43)20-24-5-7-27(8-6-24)49-38(39,40)41/h3-8,15-17,19,25-26,30-31,43-45,47H,9-14,18,20-23H2,1-2H3.
What are the key properties of [5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone?
[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone has a molecular weight of 685.78 g/mol, XLogP of 5.81, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone is sourced from PubChem (CID 4169760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).