N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide

C42H53NO6 — CID 6727182

IUPACN-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide
SMILESCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccccc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C42H53NO6/c1-6-23-43(39(45)27-31-16-19-37(48-4)38(26-31)49-5)28-42(47)22-20-36-34-18-15-30(25-35(34)40(46)32-12-8-7-9-13-32)24-33(44)17-14-29(2)11-10-21-41(36,42)3/h7-9,11-13,15-16,18-19,25-26,33,36,44,47H,6,10,14,17,20-24,27-28H2,1-5H3/t33-,36-,41-,42+/m0/s1
InChIKeyRXZPLBHKOYIRRP-CBPXTYRCSA-N
MW667.89 g/mol
LogP7.45
Rot. Bonds10

About N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide

N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide (PubChem CID 6727182) has the molecular formula C42H53NO6 and a molecular weight of 667.89 g/mol. Its IUPAC name is N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide.

Molecular Properties

Compound NameN-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide
PubChem CID6727182
Molecular FormulaC42H53NO6
Molecular Weight667.89 g/mol
Exact Mass667.39
IUPAC NameN-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide
SMILESCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccccc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C42H53NO6/c1-6-23-43(39(45)27-31-16-19-37(48-4)38(26-31)49-5)28-42(47)22-20-36-34-18-15-30(25-35(34)40(46)32-12-8-7-9-13-32)24-33(44)17-14-29(2)11-10-21-41(36,42)3/h7-9,11-13,15-16,18-19,25-26,33,36,44,47H,6,10,14,17,20-24,27-28H2,1-5H3/t33-,36-,41-,42+/m0/s1
InChIKeyRXZPLBHKOYIRRP-CBPXTYRCSA-N
XLogP7.45
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.89
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide?
The IUPAC name of N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide (CID 6727182) is N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide.
What is the SMILES notation for N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide?
The canonical SMILES for N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide is CCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccccc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide?
The InChIKey is RXZPLBHKOYIRRP-CBPXTYRCSA-N. The full InChI is InChI=1S/C42H53NO6/c1-6-23-43(39(45)27-31-16-19-37(48-4)38(26-31)49-5)28-42(47)22-20-36-34-18-15-30(25-35(34)40(46)32-12-8-7-9-13-32)24-33(44)17-14-29(2)11-10-21-41(36,42)3/h7-9,11-13,15-16,18-19,25-26,33,36,44,47H,6,10,14,17,20-24,27-28H2,1-5H3/t33-,36-,41-,42+/m0/s1.
What are the key properties of N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide?
N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide has a molecular weight of 667.89 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide is sourced from PubChem (CID 6727182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).