ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate

C43H47ClF3NO6S — CID 6727156

IUPACethyl 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]-N-(2-thiophen-2-ylethyl)carbamate
SMILESCCOC(=O)N(CCc1cccs1)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChIInChI=1S/C43H47ClF3NO6S/c1-4-53-37(51)48(20-14-28-6-5-21-55-28)25-41(52)17-13-35-39(41,3)16-12-34-38(2)15-11-27(49)23-40(38)18-19-42(34,35)30(24-40)36(50)33-10-9-32(54-33)29-22-26(43(45,46)47)7-8-31(29)44/h5-10,18-19,21-22,24,27,34-35,49,52H,4,11-17,20,23,25H2,1-3H3/t27?,34-,35-,38-,39+,40+,41-,42-/m1/s1
InChIKeyCFHIJHRBHJGQIO-QAGFIGJTSA-N
MW798.36 g/mol
LogP10.16
Rot. Bonds9

About ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate

ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate (PubChem CID 6727156) has the molecular formula C43H47ClF3NO6S and a molecular weight of 798.36 g/mol. Its IUPAC name is ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate.

Molecular Properties

Compound Nameethyl 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]-N-(2-thiophen-2-ylethyl)carbamate
PubChem CID6727156
Molecular FormulaC43H47ClF3NO6S
Molecular Weight798.36 g/mol
Exact Mass797.28
IUPAC Nameethyl 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]-N-(2-thiophen-2-ylethyl)carbamate
SMILESCCOC(=O)N(CCc1cccs1)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChIInChI=1S/C43H47ClF3NO6S/c1-4-53-37(51)48(20-14-28-6-5-21-55-28)25-41(52)17-13-35-39(41,3)16-12-34-38(2)15-11-27(49)23-40(38)18-19-42(34,35)30(24-40)36(50)33-10-9-32(54-33)29-22-26(43(45,46)47)7-8-31(29)44/h5-10,18-19,21-22,24,27,34-35,49,52H,4,11-17,20,23,25H2,1-3H3/t27?,34-,35-,38-,39+,40+,41-,42-/m1/s1
InChIKeyCFHIJHRBHJGQIO-QAGFIGJTSA-N
XLogP10.16
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.36
LogP ≤ 510.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate?
The IUPAC name of ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate (CID 6727156) is ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate.
What is the SMILES notation for ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate?
The canonical SMILES for ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate is CCOC(=O)N(CCc1cccs1)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C.
What is the InChIKey of ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate?
The InChIKey is CFHIJHRBHJGQIO-QAGFIGJTSA-N. The full InChI is InChI=1S/C43H47ClF3NO6S/c1-4-53-37(51)48(20-14-28-6-5-21-55-28)25-41(52)17-13-35-39(41,3)16-12-34-38(2)15-11-27(49)23-40(38)18-19-42(34,35)30(24-40)36(50)33-10-9-32(54-33)29-22-26(43(45,46)47)7-8-31(29)44/h5-10,18-19,21-22,24,27,34-35,49,52H,4,11-17,20,23,25H2,1-3H3/t27?,34-,35-,38-,39+,40+,41-,42-/m1/s1.
What are the key properties of ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate?
ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate has a molecular weight of 798.36 g/mol, XLogP of 10.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 6727156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).