N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide

C52H55NO6S — CID 6726886

IUPACN-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
SMILESCOc1ccc(CC(=O)N(Cc2cccc3ccccc23)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4cc7ccccc7s4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1OC
InChIInChI=1S/C52H55NO6S/c1-48-21-18-37(54)29-50(48)24-25-52(39(30-50)47(56)43-28-35-11-6-8-15-42(35)60-43)44(48)19-22-49(2)45(52)20-23-51(49,57)32-53(31-36-13-9-12-34-10-5-7-14-38(34)36)46(55)27-33-16-17-40(58-3)41(26-33)59-4/h5-17,24-26,28,30,37,44-45,54,57H,18-23,27,29,31-32H2,1-4H3/t37?,44-,45-,48-,49+,50+,51-,52-/m1/s1
InChIKeyKVAASEZJSWQFGH-JDMREESXSA-N
MW822.08 g/mol
LogP10.12
Rot. Bonds10

About N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide

N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide (PubChem CID 6726886) has the molecular formula C52H55NO6S and a molecular weight of 822.08 g/mol. Its IUPAC name is N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
PubChem CID6726886
Molecular FormulaC52H55NO6S
Molecular Weight822.08 g/mol
Exact Mass821.38
IUPAC NameN-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
SMILESCOc1ccc(CC(=O)N(Cc2cccc3ccccc23)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4cc7ccccc7s4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1OC
InChIInChI=1S/C52H55NO6S/c1-48-21-18-37(54)29-50(48)24-25-52(39(30-50)47(56)43-28-35-11-6-8-15-42(35)60-43)44(48)19-22-49(2)45(52)20-23-51(49,57)32-53(31-36-13-9-12-34-10-5-7-14-38(34)36)46(55)27-33-16-17-40(58-3)41(26-33)59-4/h5-17,24-26,28,30,37,44-45,54,57H,18-23,27,29,31-32H2,1-4H3/t37?,44-,45-,48-,49+,50+,51-,52-/m1/s1
InChIKeyKVAASEZJSWQFGH-JDMREESXSA-N
XLogP10.12
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.08
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?
The IUPAC name of N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide (CID 6726886) is N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide.
What is the SMILES notation for N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?
The canonical SMILES for N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide is COc1ccc(CC(=O)N(Cc2cccc3ccccc23)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4cc7ccccc7s4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1OC.
What is the InChIKey of N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?
The InChIKey is KVAASEZJSWQFGH-JDMREESXSA-N. The full InChI is InChI=1S/C52H55NO6S/c1-48-21-18-37(54)29-50(48)24-25-52(39(30-50)47(56)43-28-35-11-6-8-15-42(35)60-43)44(48)19-22-49(2)45(52)20-23-51(49,57)32-53(31-36-13-9-12-34-10-5-7-14-38(34)36)46(55)27-33-16-17-40(58-3)41(26-33)59-4/h5-17,24-26,28,30,37,44-45,54,57H,18-23,27,29,31-32H2,1-4H3/t37?,44-,45-,48-,49+,50+,51-,52-/m1/s1.
What are the key properties of N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?
N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide has a molecular weight of 822.08 g/mol, XLogP of 10.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide is sourced from PubChem (CID 6726886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).