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

C50H57NO6 — CID 6728411

IUPAC(1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2cccc3ccccc23)C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C50H57NO6/c1-33-13-12-25-47(4)42(40-23-21-34(29-38(52)22-20-33)30-41(40)43(53)36-15-7-6-8-16-36)24-26-49(47,56)32-51(31-37-18-11-17-35-14-9-10-19-39(35)37)44(54)50-28-27-48(5,45(55)57-50)46(50,2)3/h6-11,13-19,21,23,30,38,42,52,56H,12,20,22,24-29,31-32H2,1-5H3/t38-,42-,47-,48-,49+,50+/m0/s1
InChIKeyQDZYAVOOMZNOTM-WEMXZKTOSA-N
MW768.01 g/mol
LogP9.26
Rot. Bonds7

About (1S,4R)-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]-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)-17-benzoyl-5,13-dihydroxy-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 6728411) has the molecular formula C50H57NO6 and a molecular weight of 768.01 g/mol. Its IUPAC name is (1S,4R)-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]-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)-17-benzoyl-5,13-dihydroxy-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 CID6728411
Molecular FormulaC50H57NO6
Molecular Weight768.01 g/mol
Exact Mass767.42
IUPAC Name(1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2cccc3ccccc23)C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C50H57NO6/c1-33-13-12-25-47(4)42(40-23-21-34(29-38(52)22-20-33)30-41(40)43(53)36-15-7-6-8-16-36)24-26-49(47,56)32-51(31-37-18-11-17-35-14-9-10-19-39(35)37)44(54)50-28-27-48(5,45(55)57-50)46(50,2)3/h6-11,13-19,21,23,30,38,42,52,56H,12,20,22,24-29,31-32H2,1-5H3/t38-,42-,47-,48-,49+,50+/m0/s1
InChIKeyQDZYAVOOMZNOTM-WEMXZKTOSA-N
XLogP9.26
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.01
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4R)-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]-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)-17-benzoyl-5,13-dihydroxy-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)-17-benzoyl-5,13-dihydroxy-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 6728411) is (1S,4R)-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]-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)-17-benzoyl-5,13-dihydroxy-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)-17-benzoyl-5,13-dihydroxy-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 CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2cccc3ccccc23)C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1.
What is the InChIKey of (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is QDZYAVOOMZNOTM-WEMXZKTOSA-N. The full InChI is InChI=1S/C50H57NO6/c1-33-13-12-25-47(4)42(40-23-21-34(29-38(52)22-20-33)30-41(40)43(53)36-15-7-6-8-16-36)24-26-49(47,56)32-51(31-37-18-11-17-35-14-9-10-19-39(35)37)44(54)50-28-27-48(5,45(55)57-50)46(50,2)3/h6-11,13-19,21,23,30,38,42,52,56H,12,20,22,24-29,31-32H2,1-5H3/t38-,42-,47-,48-,49+,50+/m0/s1.
What are the key properties of (1S,4R)-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]-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)-17-benzoyl-5,13-dihydroxy-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 768.01 g/mol, XLogP of 9.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-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]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6728411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).