2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

C47H53ClFNO4 — CID 6725125

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H53ClFNO4/c1-42-21-18-33(51)28-44(42)24-25-46(35(29-44)38(52)27-34-36(48)15-9-16-37(34)49)39(42)19-22-43(2)40(46)20-23-45(43,53)30-50-26-10-17-41(50)47(54,31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-9,11-16,24-25,29,33,39-41,51,53-54H,10,17-23,26-28,30H2,1-2H3/t33?,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
InChIKeyWVLOSBPBHMCERG-OAJVIPMPSA-N
MW750.40 g/mol
LogP8.58
Rot. Bonds8

About 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (PubChem CID 6725125) has the molecular formula C47H53ClFNO4 and a molecular weight of 750.40 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
PubChem CID6725125
Molecular FormulaC47H53ClFNO4
Molecular Weight750.40 g/mol
Exact Mass749.36
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H53ClFNO4/c1-42-21-18-33(51)28-44(42)24-25-46(35(29-44)38(52)27-34-36(48)15-9-16-37(34)49)39(42)19-22-43(2)40(46)20-23-45(43,53)30-50-26-10-17-41(50)47(54,31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-9,11-16,24-25,29,33,39-41,51,53-54H,10,17-23,26-28,30H2,1-2H3/t33?,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
InChIKeyWVLOSBPBHMCERG-OAJVIPMPSA-N
XLogP8.58
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.40
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 6725125) is 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
The InChIKey is WVLOSBPBHMCERG-OAJVIPMPSA-N. The full InChI is InChI=1S/C47H53ClFNO4/c1-42-21-18-33(51)28-44(42)24-25-46(35(29-44)38(52)27-34-36(48)15-9-16-37(34)49)39(42)19-22-43(2)40(46)20-23-45(43,53)30-50-26-10-17-41(50)47(54,31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-9,11-16,24-25,29,33,39-41,51,53-54H,10,17-23,26-28,30H2,1-2H3/t33?,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone has a molecular weight of 750.40 g/mol, XLogP of 8.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is sourced from PubChem (CID 6725125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).