[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

C50H64F3NO7 — CID 6726726

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(OC)c1
InChIInChI=1S/C50H64F3NO7/c1-30(2)37-14-11-31(3)23-40(37)61-44(57)54(28-33-12-13-36(59-6)25-39(33)60-7)29-48(58)20-17-42-46(48,5)19-16-41-45(4)18-15-35(55)26-47(45)21-22-49(41,42)38(27-47)43(56)32-9-8-10-34(24-32)50(51,52)53/h8-10,12-13,21-22,24-25,27,30-31,35,37,40-42,55,58H,11,14-20,23,26,28-29H2,1-7H3/t31-,35?,37+,40-,41+,42+,45+,46-,47-,48+,49+/m0/s1
InChIKeyBPEXPOVURRYLSY-RWFGSEIMSA-N
MW848.06 g/mol
LogP10.60
Rot. Bonds10

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 6726726) has the molecular formula C50H64F3NO7 and a molecular weight of 848.06 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID6726726
Molecular FormulaC50H64F3NO7
Molecular Weight848.06 g/mol
Exact Mass847.46
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(OC)c1
InChIInChI=1S/C50H64F3NO7/c1-30(2)37-14-11-31(3)23-40(37)61-44(57)54(28-33-12-13-36(59-6)25-39(33)60-7)29-48(58)20-17-42-46(48,5)19-16-41-45(4)18-15-35(55)26-47(45)21-22-49(41,42)38(27-47)43(56)32-9-8-10-34(24-32)50(51,52)53/h8-10,12-13,21-22,24-25,27,30-31,35,37,40-42,55,58H,11,14-20,23,26,28-29H2,1-7H3/t31-,35?,37+,40-,41+,42+,45+,46-,47-,48+,49+/m0/s1
InChIKeyBPEXPOVURRYLSY-RWFGSEIMSA-N
XLogP10.60
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.06
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate with MolForge

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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)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (CID 6726726) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)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)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CN(C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(OC)c1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is BPEXPOVURRYLSY-RWFGSEIMSA-N. The full InChI is InChI=1S/C50H64F3NO7/c1-30(2)37-14-11-31(3)23-40(37)61-44(57)54(28-33-12-13-36(59-6)25-39(33)60-7)29-48(58)20-17-42-46(48,5)19-16-41-45(4)18-15-35(55)26-47(45)21-22-49(41,42)38(27-47)43(56)32-9-8-10-34(24-32)50(51,52)53/h8-10,12-13,21-22,24-25,27,30-31,35,37,40-42,55,58H,11,14-20,23,26,28-29H2,1-7H3/t31-,35?,37+,40-,41+,42+,45+,46-,47-,48+,49+/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)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 848.06 g/mol, XLogP of 10.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 6726726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).