(1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C51H59NO7 — CID 6728418

IUPAC(1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN(Cc4cccc5ccccc45)C(=O)[C@@]45CC[C@@](C)(C(=O)O4)C5(C)C)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C51H59NO7/c1-33-11-10-25-48(4)43(41-23-17-34(29-38(53)20-16-33)30-42(41)44(54)36-18-21-39(58-6)22-19-36)24-26-50(48,57)32-52(31-37-14-9-13-35-12-7-8-15-40(35)37)45(55)51-28-27-49(5,46(56)59-51)47(51,2)3/h7-9,11-15,17-19,21-23,30,38,43,53,57H,10,16,20,24-29,31-32H2,1-6H3/t38-,43-,48-,49-,50+,51+/m0/s1
InChIKeySGLVDVMCAITGMA-WAOXVTOUSA-N
MW798.03 g/mol
LogP9.27
Rot. Bonds8

About (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6728418) has the molecular formula C51H59NO7 and a molecular weight of 798.03 g/mol. Its IUPAC name is (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6728418
Molecular FormulaC51H59NO7
Molecular Weight798.03 g/mol
Exact Mass797.43
IUPAC Name(1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN(Cc4cccc5ccccc45)C(=O)[C@@]45CC[C@@](C)(C(=O)O4)C5(C)C)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C51H59NO7/c1-33-11-10-25-48(4)43(41-23-17-34(29-38(53)20-16-33)30-42(41)44(54)36-18-21-39(58-6)22-19-36)24-26-50(48,57)32-52(31-37-14-9-13-35-12-7-8-15-40(35)37)45(55)51-28-27-49(5,46(56)59-51)47(51,2)3/h7-9,11-15,17-19,21-23,30,38,43,53,57H,10,16,20,24-29,31-32H2,1-6H3/t38-,43-,48-,49-,50+,51+/m0/s1
InChIKeySGLVDVMCAITGMA-WAOXVTOUSA-N
XLogP9.27
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.03
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 6728418) is (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is COc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN(Cc4cccc5ccccc45)C(=O)[C@@]45CC[C@@](C)(C(=O)O4)C5(C)C)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1.
What is the InChIKey of (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is SGLVDVMCAITGMA-WAOXVTOUSA-N. The full InChI is InChI=1S/C51H59NO7/c1-33-11-10-25-48(4)43(41-23-17-34(29-38(53)20-16-33)30-42(41)44(54)36-18-21-39(58-6)22-19-36)24-26-50(48,57)32-52(31-37-14-9-13-35-12-7-8-15-40(35)37)45(55)51-28-27-49(5,46(56)59-51)47(51,2)3/h7-9,11-15,17-19,21-23,30,38,43,53,57H,10,16,20,24-29,31-32H2,1-6H3/t38-,43-,48-,49-,50+,51+/m0/s1.
What are the key properties of (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 798.03 g/mol, XLogP of 9.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6728418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).