(3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione

C28H31NO4 — CID 51006809

IUPAC(3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione
SMILESC=C[C@H]1C=CC2C3C[C@H](C)CC[C@H]3[C@@H]3Oc4ccc(cc4)C[C@@H]4C(=O)NC(=O)[C@H]4C(=O)[C@@H]1C23
InChIInChI=1S/C28H31NO4/c1-3-16-7-11-18-20-12-14(2)4-10-19(20)26-23(18)22(16)25(30)24-21(27(31)29-28(24)32)13-15-5-8-17(33-26)9-6-15/h3,5-9,11,14,16,18-24,26H,1,4,10,12-13H2,2H3,(H,29,31,32)/t14-,16+,18?,19-,20?,21+,22+,23?,24-,26+/m1/s1
InChIKeyZEHNBMLTLKOFTM-XWEIMHJRSA-N
MW445.56 g/mol
LogP3.73
Rot. Bonds1

About (3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione

(3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione (PubChem CID 51006809) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione.

Molecular Properties

Compound Name(3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione
PubChem CID51006809
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name(3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione
SMILESC=C[C@H]1C=CC2C3C[C@H](C)CC[C@H]3[C@@H]3Oc4ccc(cc4)C[C@@H]4C(=O)NC(=O)[C@H]4C(=O)[C@@H]1C23
InChIInChI=1S/C28H31NO4/c1-3-16-7-11-18-20-12-14(2)4-10-19(20)26-23(18)22(16)25(30)24-21(27(31)29-28(24)32)13-15-5-8-17(33-26)9-6-15/h3,5-9,11,14,16,18-24,26H,1,4,10,12-13H2,2H3,(H,29,31,32)/t14-,16+,18?,19-,20?,21+,22+,23?,24-,26+/m1/s1
InChIKeyZEHNBMLTLKOFTM-XWEIMHJRSA-N
XLogP3.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione?
The IUPAC name of (3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione (CID 51006809) is (3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione.
What is the SMILES notation for (3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione?
The canonical SMILES for (3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione is C=C[C@H]1C=CC2C3C[C@H](C)CC[C@H]3[C@@H]3Oc4ccc(cc4)C[C@@H]4C(=O)NC(=O)[C@H]4C(=O)[C@@H]1C23.
What is the InChIKey of (3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione?
The InChIKey is ZEHNBMLTLKOFTM-XWEIMHJRSA-N. The full InChI is InChI=1S/C28H31NO4/c1-3-16-7-11-18-20-12-14(2)4-10-19(20)26-23(18)22(16)25(30)24-21(27(31)29-28(24)32)13-15-5-8-17(33-26)9-6-15/h3,5-9,11,14,16,18-24,26H,1,4,10,12-13H2,2H3,(H,29,31,32)/t14-,16+,18?,19-,20?,21+,22+,23?,24-,26+/m1/s1.
What are the key properties of (3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione?
(3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione has a molecular weight of 445.56 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,7R,13S,14S,16R,20S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione is sourced from PubChem (CID 51006809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).