[(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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

C39H47F2NO5 — CID 6726524

IUPAC[(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccccc1)C[C@H](O)CO
InChIInChI=1S/C39H47F2NO5/c1-35-13-10-27(44)19-37(35)16-17-39(29(20-37)34(46)26-8-9-30(40)31(41)18-26)32(35)11-14-36(2)33(39)12-15-38(36,47)24-42(22-28(45)23-43)21-25-6-4-3-5-7-25/h3-9,16-18,20,27-28,32-33,43-45,47H,10-15,19,21-24H2,1-2H3/t27?,28-,32+,33+,35+,36-,37-,38+,39+/m0/s1
InChIKeyNLOJEPSFUDISPT-HQEIPVEASA-N
MW647.80 g/mol
LogP5.59
Rot. Bonds9

About [(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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

[(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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 (PubChem CID 6726524) has the molecular formula C39H47F2NO5 and a molecular weight of 647.80 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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.

Molecular Properties

Compound Name[(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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
PubChem CID6726524
Molecular FormulaC39H47F2NO5
Molecular Weight647.80 g/mol
Exact Mass647.34
IUPAC Name[(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccccc1)C[C@H](O)CO
InChIInChI=1S/C39H47F2NO5/c1-35-13-10-27(44)19-37(35)16-17-39(29(20-37)34(46)26-8-9-30(40)31(41)18-26)32(35)11-14-36(2)33(39)12-15-38(36,47)24-42(22-28(45)23-43)21-25-6-4-3-5-7-25/h3-9,16-18,20,27-28,32-33,43-45,47H,10-15,19,21-24H2,1-2H3/t27?,28-,32+,33+,35+,36-,37-,38+,39+/m0/s1
InChIKeyNLOJEPSFUDISPT-HQEIPVEASA-N
XLogP5.59
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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?
The IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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 6726524) is [(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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.
What is the SMILES notation for [(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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?
The canonical SMILES for [(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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 is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1ccccc1)C[C@H](O)CO.
What is the InChIKey of [(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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?
The InChIKey is NLOJEPSFUDISPT-HQEIPVEASA-N. The full InChI is InChI=1S/C39H47F2NO5/c1-35-13-10-27(44)19-37(35)16-17-39(29(20-37)34(46)26-8-9-30(40)31(41)18-26)32(35)11-14-36(2)33(39)12-15-38(36,47)24-42(22-28(45)23-43)21-25-6-4-3-5-7-25/h3-9,16-18,20,27-28,32-33,43-45,47H,10-15,19,21-24H2,1-2H3/t27?,28-,32+,33+,35+,36-,37-,38+,39+/m0/s1.
What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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?
[(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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 has a molecular weight of 647.80 g/mol, XLogP of 5.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,9R,10R,15R)-5-[[benzyl-[(2S)-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 is sourced from PubChem (CID 6726524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).