(E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid

C26H29NO4 — CID 110166543

IUPAC(E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(Cc4ccc(/C=C/C(=O)O)cc4)[C@@H]3C[C@@H]21
InChIInChI=1S/C26H29NO4/c1-26(2)20-15-21-23(30-25(20)19-5-3-4-6-22(19)31-26)13-14-27(21)16-18-9-7-17(8-10-18)11-12-24(28)29/h3-12,20-21,23,25H,13-16H2,1-2H3,(H,28,29)/b12-11+/t20-,21+,23-,25+/m0/s1
InChIKeyGWWVXEPFWFOJIH-LUOULBBBSA-N
MW419.52 g/mol
LogP4.68
Rot. Bonds4

About (E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 110166543) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID110166543
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid
SMILESCC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(Cc4ccc(/C=C/C(=O)O)cc4)[C@@H]3C[C@@H]21
InChIInChI=1S/C26H29NO4/c1-26(2)20-15-21-23(30-25(20)19-5-3-4-6-22(19)31-26)13-14-27(21)16-18-9-7-17(8-10-18)11-12-24(28)29/h3-12,20-21,23,25H,13-16H2,1-2H3,(H,28,29)/b12-11+/t20-,21+,23-,25+/m0/s1
InChIKeyGWWVXEPFWFOJIH-LUOULBBBSA-N
XLogP4.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]methyl]phenyl]prop-2-enoic acid
CID 110166556
2-[4-[[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]methyl]phenoxy]acetic acid
CID 110147854
5-[[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]methyl]-2-hydroxy-3-methylbenzoic acid
CID 110147901
5-[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-5-oxopentanoic acid
CID 110147625
(E)-3-[4-[[(3R,4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-1'-yl]methyl]phenyl]prop-2-enoic acid
CID 110166547
4-[5-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]furan-2-yl]-2-hydroxybenzoic acid
CID 110166529
4-[[2-[(1S,10S,12S,17S)-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-13-yl]acetyl]amino]benzoic acid
CID 110147921
3-[[(1S,10S,12S,17S)-5-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]methyl]benzoic acid
CID 110157158
2-[(1S,10S,12R,16S)-6-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]acetic acid
CID 110147562
[(1R,10R,12R,16R)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 110144207
2-[4-[[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]methyl]phenoxy]acetic acid
CID 129456687
5-[(1R,10R,12R,16R)-4-tert-butyl-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]-5-oxopentanoic acid
CID 110147623

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid (CID 110166543) is (E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid is CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCN(Cc4ccc(/C=C/C(=O)O)cc4)[C@@H]3C[C@@H]21.
What is the InChIKey of (E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is GWWVXEPFWFOJIH-LUOULBBBSA-N. The full InChI is InChI=1S/C26H29NO4/c1-26(2)20-15-21-23(30-25(20)19-5-3-4-6-22(19)31-26)13-14-27(21)16-18-9-7-17(8-10-18)11-12-24(28)29/h3-12,20-21,23,25H,13-16H2,1-2H3,(H,28,29)/b12-11+/t20-,21+,23-,25+/m0/s1.
What are the key properties of (E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 419.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(1S,10S,12R,16S)-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-trien-13-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 110166543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).