(3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione

C28H33NO4 — CID 134458461

IUPAC(3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione
SMILESC=C[C@H]1C=C[C@H]2[C@@H]3C[C@H](C)CC[C@H]3[C@@H]3OC4=CC=C(CC4)C[C@@H]4C(=O)NC(=O)[C@H]4C(=O)[C@@H]1[C@H]23
InChIInChI=1S/C28H33NO4/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/h3,5,7-8,11,14,16,18-24,26H,1,4,6,9-10,12-13H2,2H3,(H,29,31,32)/t14-,16+,18+,19-,20+,21+,22+,23+,24-,26+/m1/s1
InChIKeyDFRQCTOCLBJJCB-KGWAGKIFSA-N
MW447.58 g/mol
LogP4.12
Rot. Bonds1

About (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione

(3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione (PubChem CID 134458461) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione.

Molecular Properties

Compound Name(3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione
PubChem CID134458461
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name(3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione
SMILESC=C[C@H]1C=C[C@H]2[C@@H]3C[C@H](C)CC[C@H]3[C@@H]3OC4=CC=C(CC4)C[C@@H]4C(=O)NC(=O)[C@H]4C(=O)[C@@H]1[C@H]23
InChIInChI=1S/C28H33NO4/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/h3,5,7-8,11,14,16,18-24,26H,1,4,6,9-10,12-13H2,2H3,(H,29,31,32)/t14-,16+,18+,19-,20+,21+,22+,23+,24-,26+/m1/s1
InChIKeyDFRQCTOCLBJJCB-KGWAGKIFSA-N
XLogP4.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.12
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,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione with MolForge

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Related Compounds

(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
(3S,4S,7S,8S,10R,13R,14S,21R)-4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione
CID 11518279
(3S,4R,5S,7R,9S,10S,13R,14S,16S,19S,27S)-13-ethenyl-19-hydroxy-5,7-dimethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,21(25),22-tetraene-15,17-dione
CID 170990314
(4R,4aR,7S,7aR)-4-ethenyl-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 143708510
8-methyl-3-methylidene-1-oxaspiro[4.5]decan-2-one
CID 139991277
(5R,6R)-5-ethenyl-6-methyloxan-2-one
CID 11320973
3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 170261096
(4S,5R)-5-ethenyl-4-methyl-1,3-oxazolidin-2-one
CID 14841707
(1R,2R,4R,6R,7R,9S)-7,9-bis(ethenyl)tricyclo[4.3.0.02,4]nonan-5-one
CID 155931112
4-methyltetracyclo[6.5.0.02,7.09,13]tridec-10-ene
CID 145186062
(1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform
CID 139189393
ethane;4-methyltetracyclo[6.5.0.02,7.09,13]tridec-10-ene
CID 145186061

Frequently Asked Questions

What is the IUPAC name of (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione?
The IUPAC name of (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione (CID 134458461) is (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione.
What is the SMILES notation for (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione?
The canonical SMILES for (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione is C=C[C@H]1C=C[C@H]2[C@@H]3C[C@H](C)CC[C@H]3[C@@H]3OC4=CC=C(CC4)C[C@@H]4C(=O)NC(=O)[C@H]4C(=O)[C@@H]1[C@H]23.
What is the InChIKey of (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione?
The InChIKey is DFRQCTOCLBJJCB-KGWAGKIFSA-N. The full InChI is InChI=1S/C28H33NO4/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/h3,5,7-8,11,14,16,18-24,26H,1,4,6,9-10,12-13H2,2H3,(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,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione?
(3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione has a molecular weight of 447.58 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22-triene-15,17,19-trione is sourced from PubChem (CID 134458461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).