(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C55H65ClF3NO7 — CID 6726016

IUPAC(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CC13CC4CC(CC(C4)C1)C3)C[C@]1(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]31C)OC2=O
InChIInChI=1S/C55H65ClF3NO7/c1-46(2)49(5)16-19-54(46,67-45(49)64)44(63)60(29-50-24-31-20-32(25-50)22-33(21-31)26-50)30-52(65)15-12-42-48(52,4)14-11-41-47(3)13-10-35(61)27-51(47)17-18-53(41,42)37(28-51)43(62)40-9-8-39(66-40)36-23-34(55(57,58)59)6-7-38(36)56/h6-9,17-18,23,28,31-33,35,41-42,61,65H,10-16,19-22,24-27,29-30H2,1-5H3/t31?,32?,33?,35?,41-,42-,47-,48+,49+,50?,51+,52-,53-,54-/m1/s1
InChIKeyNQNIIJPFQRLJAF-YJRRRJMSSA-N
MW944.57 g/mol
LogP11.56
Rot. Bonds8

About (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6726016) has the molecular formula C55H65ClF3NO7 and a molecular weight of 944.57 g/mol. Its IUPAC name is (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6726016
Molecular FormulaC55H65ClF3NO7
Molecular Weight944.57 g/mol
Exact Mass943.44
IUPAC Name(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CC13CC4CC(CC(C4)C1)C3)C[C@]1(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]31C)OC2=O
InChIInChI=1S/C55H65ClF3NO7/c1-46(2)49(5)16-19-54(46,67-45(49)64)44(63)60(29-50-24-31-20-32(25-50)22-33(21-31)26-50)30-52(65)15-12-42-48(52,4)14-11-41-47(3)13-10-35(61)27-51(47)17-18-53(41,42)37(28-51)43(62)40-9-8-39(66-40)36-23-34(55(57,58)59)6-7-38(36)56/h6-9,17-18,23,28,31-33,35,41-42,61,65H,10-16,19-22,24-27,29-30H2,1-5H3/t31?,32?,33?,35?,41-,42-,47-,48+,49+,50?,51+,52-,53-,54-/m1/s1
InChIKeyNQNIIJPFQRLJAF-YJRRRJMSSA-N
XLogP11.56
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.57
LogP ≤ 511.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 6726016) is (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CC13CC4CC(CC(C4)C1)C3)C[C@]1(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]31C)OC2=O.
What is the InChIKey of (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is NQNIIJPFQRLJAF-YJRRRJMSSA-N. The full InChI is InChI=1S/C55H65ClF3NO7/c1-46(2)49(5)16-19-54(46,67-45(49)64)44(63)60(29-50-24-31-20-32(25-50)22-33(21-31)26-50)30-52(65)15-12-42-48(52,4)14-11-41-47(3)13-10-35(61)27-51(47)17-18-53(41,42)37(28-51)43(62)40-9-8-39(66-40)36-23-34(55(57,58)59)6-7-38(36)56/h6-9,17-18,23,28,31-33,35,41-42,61,65H,10-16,19-22,24-27,29-30H2,1-5H3/t31?,32?,33?,35?,41-,42-,47-,48+,49+,50?,51+,52-,53-,54-/m1/s1.
What are the key properties of (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 944.57 g/mol, XLogP of 11.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6726016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).