(E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide

C41H41NO13 — CID 56668354

IUPAC(E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)c2cc(OC)c(OC)c(OC)c2)ccc1O
InChIInChI=1S/C41H41NO13/c1-46-28-11-20(8-9-27(28)43)10-23(21-12-31(47-2)38(51-6)32(13-21)48-3)40(44)42-37-25-17-30-29(54-19-55-30)16-24(25)35(36-26(37)18-53-41(36)45)22-14-33(49-4)39(52-7)34(15-22)50-5/h8-17,26,35-37,43H,18-19H2,1-7H3,(H,42,44)/b23-10+/t26-,35+,36-,37+/m0/s1
InChIKeyGJRVSWOHTBNTPD-ASUSNCLUSA-N
MW755.77 g/mol
LogP5.51
Rot. Bonds12

About (E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 56668354) has the molecular formula C41H41NO13 and a molecular weight of 755.77 g/mol. Its IUPAC name is (E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID56668354
Molecular FormulaC41H41NO13
Molecular Weight755.77 g/mol
Exact Mass755.26
IUPAC Name(E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)c2cc(OC)c(OC)c(OC)c2)ccc1O
InChIInChI=1S/C41H41NO13/c1-46-28-11-20(8-9-27(28)43)10-23(21-12-31(47-2)38(51-6)32(13-21)48-3)40(44)42-37-25-17-30-29(54-19-55-30)16-24(25)35(36-26(37)18-53-41(36)45)22-14-33(49-4)39(52-7)34(15-22)50-5/h8-17,26,35-37,43H,18-19H2,1-7H3,(H,42,44)/b23-10+/t26-,35+,36-,37+/m0/s1
InChIKeyGJRVSWOHTBNTPD-ASUSNCLUSA-N
XLogP5.51
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.77
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 56668354) is (E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C(/C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)c2cc(OC)c(OC)c(OC)c2)ccc1O.
What is the InChIKey of (E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is GJRVSWOHTBNTPD-ASUSNCLUSA-N. The full InChI is InChI=1S/C41H41NO13/c1-46-28-11-20(8-9-27(28)43)10-23(21-12-31(47-2)38(51-6)32(13-21)48-3)40(44)42-37-25-17-30-29(54-19-55-30)16-24(25)35(36-26(37)18-53-41(36)45)22-14-33(49-4)39(52-7)34(15-22)50-5/h8-17,26,35-37,43H,18-19H2,1-7H3,(H,42,44)/b23-10+/t26-,35+,36-,37+/m0/s1.
What are the key properties of (E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 755.77 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 56668354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).