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

C44H57NO8 — CID 6727342

IUPACN-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(OC)cc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C44H57NO8/c1-30-9-7-21-43(2)38(36-18-11-31(25-34(46)15-10-30)26-37(36)42(48)33-13-16-35(51-4)17-14-33)20-22-44(43,49)29-45(23-8-24-50-3)41(47)28-32-12-19-39(52-5)40(27-32)53-6/h9,11-14,16-19,26-27,34,38,46,49H,7-8,10,15,20-25,28-29H2,1-6H3/t34-,38-,43-,44+/m0/s1
InChIKeyKKTLIILMHMBLLJ-CYJSAYPASA-N
MW727.94 g/mol
LogP7.09
Rot. Bonds13

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

N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide (PubChem CID 6727342) has the molecular formula C44H57NO8 and a molecular weight of 727.94 g/mol. Its IUPAC name is N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound NameN-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide
PubChem CID6727342
Molecular FormulaC44H57NO8
Molecular Weight727.94 g/mol
Exact Mass727.41
IUPAC NameN-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(OC)cc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C44H57NO8/c1-30-9-7-21-43(2)38(36-18-11-31(25-34(46)15-10-30)26-37(36)42(48)33-13-16-35(51-4)17-14-33)20-22-44(43,49)29-45(23-8-24-50-3)41(47)28-32-12-19-39(52-5)40(27-32)53-6/h9,11-14,16-19,26-27,34,38,46,49H,7-8,10,15,20-25,28-29H2,1-6H3/t34-,38-,43-,44+/m0/s1
InChIKeyKKTLIILMHMBLLJ-CYJSAYPASA-N
XLogP7.09
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.94
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide?
The IUPAC name of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide (CID 6727342) is N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide is COCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(OC)cc3)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)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide?
The InChIKey is KKTLIILMHMBLLJ-CYJSAYPASA-N. The full InChI is InChI=1S/C44H57NO8/c1-30-9-7-21-43(2)38(36-18-11-31(25-34(46)15-10-30)26-37(36)42(48)33-13-16-35(51-4)17-14-33)20-22-44(43,49)29-45(23-8-24-50-3)41(47)28-32-12-19-39(52-5)40(27-32)53-6/h9,11-14,16-19,26-27,34,38,46,49H,7-8,10,15,20-25,28-29H2,1-6H3/t34-,38-,43-,44+/m0/s1.
What are the key properties of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide?
N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide has a molecular weight of 727.94 g/mol, XLogP of 7.09, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 6727342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).