(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

C29H35NO5 — CID 110166556

IUPAC(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
SMILESCCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3Cc3ccc(/C=C/C(=O)O)cc3)O[C@@H]21
InChIInChI=1S/C29H35NO5/c1-4-33-25-8-5-7-21-27-22(29(2,3)35-28(21)25)17-23-24(34-27)9-6-16-30(23)18-20-12-10-19(11-13-20)14-15-26(31)32/h5,7-8,10-15,22-24,27H,4,6,9,16-18H2,1-3H3,(H,31,32)/b15-14+/t22-,23-,24-,27+/m1/s1
InChIKeyYKPNACNUBZFFRY-RADFQUNDSA-N
MW477.60 g/mol
LogP5.46
Rot. Bonds6

About (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

(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 (PubChem CID 110166556) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110166556
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name(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
SMILESCCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3Cc3ccc(/C=C/C(=O)O)cc3)O[C@@H]21
InChIInChI=1S/C29H35NO5/c1-4-33-25-8-5-7-21-27-22(29(2,3)35-28(21)25)17-23-24(34-27)9-6-16-30(23)18-20-12-10-19(11-13-20)14-15-26(31)32/h5,7-8,10-15,22-24,27H,4,6,9,16-18H2,1-3H3,(H,31,32)/b15-14+/t22-,23-,24-,27+/m1/s1
InChIKeyYKPNACNUBZFFRY-RADFQUNDSA-N
XLogP5.46
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3Cc3ccc(/C=C/C(=O)O)cc3)O[C@@H]21.
What is the InChIKey of (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?
The InChIKey is YKPNACNUBZFFRY-RADFQUNDSA-N. The full InChI is InChI=1S/C29H35NO5/c1-4-33-25-8-5-7-21-27-22(29(2,3)35-28(21)25)17-23-24(34-27)9-6-16-30(23)18-20-12-10-19(11-13-20)14-15-26(31)32/h5,7-8,10-15,22-24,27H,4,6,9,16-18H2,1-3H3,(H,31,32)/b15-14+/t22-,23-,24-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.60 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110166556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).