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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide

C46H55NO7S — CID 6727042

IUPACN-[[(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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide
SMILESCOc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(CCc6cccs6)C(=O)Cc6ccc(OC)c(OC)c6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
InChIInChI=1S/C46H55NO7S/c1-42-18-14-32(48)27-44(42)21-22-46(35(28-44)41(50)31-9-11-33(52-3)12-10-31)38(42)15-19-43(2)39(46)16-20-45(43,51)29-47(23-17-34-7-6-24-55-34)40(49)26-30-8-13-36(53-4)37(25-30)54-5/h6-13,21-22,24-25,28,32,38-39,48,51H,14-20,23,26-27,29H2,1-5H3/t32?,38-,39-,42-,43+,44+,45-,46-/m1/s1
InChIKeyUUGSWHNZQFIJFT-HPMZCAOYSA-N
MW766.01 g/mol
LogP7.86
Rot. Bonds12

About 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide

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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 6727042) has the molecular formula C46H55NO7S and a molecular weight of 766.01 g/mol. Its IUPAC name is 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound NameN-[[(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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID6727042
Molecular FormulaC46H55NO7S
Molecular Weight766.01 g/mol
Exact Mass765.37
IUPAC NameN-[[(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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide
SMILESCOc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(CCc6cccs6)C(=O)Cc6ccc(OC)c(OC)c6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
InChIInChI=1S/C46H55NO7S/c1-42-18-14-32(48)27-44(42)21-22-46(35(28-44)41(50)31-9-11-33(52-3)12-10-31)38(42)15-19-43(2)39(46)16-20-45(43,51)29-47(23-17-34-7-6-24-55-34)40(49)26-30-8-13-36(53-4)37(25-30)54-5/h6-13,21-22,24-25,28,32,38-39,48,51H,14-20,23,26-27,29H2,1-5H3/t32?,38-,39-,42-,43+,44+,45-,46-/m1/s1
InChIKeyUUGSWHNZQFIJFT-HPMZCAOYSA-N
XLogP7.86
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.01
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide (CID 6727042) is 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide is COc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(CCc6cccs6)C(=O)Cc6ccc(OC)c(OC)c6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1.
What is the InChIKey of 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is UUGSWHNZQFIJFT-HPMZCAOYSA-N. The full InChI is InChI=1S/C46H55NO7S/c1-42-18-14-32(48)27-44(42)21-22-46(35(28-44)41(50)31-9-11-33(52-3)12-10-31)38(42)15-19-43(2)39(46)16-20-45(43,51)29-47(23-17-34-7-6-24-55-34)40(49)26-30-8-13-36(53-4)37(25-30)54-5/h6-13,21-22,24-25,28,32,38-39,48,51H,14-20,23,26-27,29H2,1-5H3/t32?,38-,39-,42-,43+,44+,45-,46-/m1/s1.
What are the key properties of 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide?
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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 766.01 g/mol, XLogP of 7.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 6727042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).