[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate

C55H71ClF3NO6 — CID 6726286

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate (PubChem CID 6726286) has the molecular formula C55H71ClF3NO6 and a molecular weight of 934.62 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate.

Molecular Properties

• Compound Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
• PubChem CID: 6726286
• Molecular Formula: C55H71ClF3NO6
• Molecular Weight: 934.62 g/mol
• Exact Mass: 933.49
• IUPAC Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)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
• InChI: InChI=1S/C55H71ClF3NO6/c1-31(2)37-12-8-32(3)24-44(37)66-48(63)60(29-33-9-10-34-26-39(33)49(34,4)5)30-53(64)21-18-46-51(53,7)20-17-45-50(6)19-16-36(61)27-52(50)22-23-54(45,46)40(28-52)47(62)43-15-14-42(65-43)38-25-35(55(57,58)59)11-13-41(38)56/h11,13-15,22-23,25,28,31-34,36-37,39,44-46,61,64H,8-10,12,16-21,24,26-27,29-30H2,1-7H3/t32-,33-,34-,36?,37+,39-,44-,45+,46+,50+,51-,52-,53+,54+/m0/s1
• InChIKey: IREBJQXXAMNPLN-ICTKTWAASA-N
• XLogP: 13.36
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.62
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?

The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate (CID 6726286) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate.

What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?

The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)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 [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?

The InChIKey is IREBJQXXAMNPLN-ICTKTWAASA-N. The full InChI is InChI=1S/C55H71ClF3NO6/c1-31(2)37-12-8-32(3)24-44(37)66-48(63)60(29-33-9-10-34-26-39(33)49(34,4)5)30-53(64)21-18-46-51(53,7)20-17-45-50(6)19-16-36(61)27-52(50)22-23-54(45,46)40(28-52)47(62)43-15-14-42(65-43)38-25-35(55(57,58)59)11-13-41(38)56/h11,13-15,22-23,25,28,31-34,36-37,39,44-46,61,64H,8-10,12,16-21,24,26-27,29-30H2,1-7H3/t32-,33-,34-,36?,37+,39-,44-,45+,46+,50+,51-,52-,53+,54+/m0/s1.

What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate?

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate has a molecular weight of 934.62 g/mol, XLogP of 13.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate is sourced from PubChem (CID 6726286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).