naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

C49H50F3NO7 — CID 6726866

IUPACnaphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCOc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(Cc6ccc(OC(F)(F)F)cc6)C(=O)Oc6ccc7ccccc7c6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
InChIInChI=1S/C49H50F3NO7/c1-44-21-18-35(54)27-46(44)24-25-48(39(28-46)42(55)33-11-15-36(58-3)16-12-33)40(44)19-22-45(2)41(48)20-23-47(45,57)30-53(29-31-8-13-37(14-9-31)60-49(50,51)52)43(56)59-38-17-10-32-6-4-5-7-34(32)26-38/h4-17,24-26,28,35,40-41,54,57H,18-23,27,29-30H2,1-3H3/t35?,40-,41-,44-,45+,46+,47-,48-/m1/s1
InChIKeyFWTSBAFOECZGEN-QDUDLTLBSA-N
MW821.93 g/mol
LogP10.22
Rot. Bonds9

About naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 6726866) has the molecular formula C49H50F3NO7 and a molecular weight of 821.93 g/mol. Its IUPAC name is naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Namenaphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID6726866
Molecular FormulaC49H50F3NO7
Molecular Weight821.93 g/mol
Exact Mass821.35
IUPAC Namenaphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCOc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(Cc6ccc(OC(F)(F)F)cc6)C(=O)Oc6ccc7ccccc7c6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
InChIInChI=1S/C49H50F3NO7/c1-44-21-18-35(54)27-46(44)24-25-48(39(28-46)42(55)33-11-15-36(58-3)16-12-33)40(44)19-22-45(2)41(48)20-23-47(45,57)30-53(29-31-8-13-37(14-9-31)60-49(50,51)52)43(56)59-38-17-10-32-6-4-5-7-34(32)26-38/h4-17,24-26,28,35,40-41,54,57H,18-23,27,29-30H2,1-3H3/t35?,40-,41-,44-,45+,46+,47-,48-/m1/s1
InChIKeyFWTSBAFOECZGEN-QDUDLTLBSA-N
XLogP10.22
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.93
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (CID 6726866) is naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is COc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(Cc6ccc(OC(F)(F)F)cc6)C(=O)Oc6ccc7ccccc7c6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1.
What is the InChIKey of naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is FWTSBAFOECZGEN-QDUDLTLBSA-N. The full InChI is InChI=1S/C49H50F3NO7/c1-44-21-18-35(54)27-46(44)24-25-48(39(28-46)42(55)33-11-15-36(58-3)16-12-33)40(44)19-22-45(2)41(48)20-23-47(45,57)30-53(29-31-8-13-37(14-9-31)60-49(50,51)52)43(56)59-38-17-10-32-6-4-5-7-34(32)26-38/h4-17,24-26,28,35,40-41,54,57H,18-23,27,29-30H2,1-3H3/t35?,40-,41-,44-,45+,46+,47-,48-/m1/s1.
What are the key properties of naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 821.93 g/mol, XLogP of 10.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 6726866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).