(E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid

C39H48O9 — CID 171342459

IUPAC(E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid
SMILESC=C(C)/C=C/[C@]1(C)C=CC2=C(O1)C(CC=C(C)C)=C1O[C@]34C(C(=O)[C@@H]1C2O)[C@@H](OCC)[C@@H]1C[C@H]3C(C)(C)O[C@@]4(C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C39H48O9/c1-10-45-33-25-19-26-36(7,8)48-38(34(25)42,18-14-22(6)35(43)44)39(26)28(33)30(41)27-29(40)23-15-17-37(9,16-13-21(4)5)46-31(23)24(32(27)47-39)12-11-20(2)3/h11,13-17,25-29,33,40H,4,10,12,18-19H2,1-3,5-9H3,(H,43,44)/b16-13+,22-14+/t25-,26-,27-,28?,29?,33-,37+,38-,39-/m0/s1
InChIKeyJTHQZIYUVSNPEF-LRPIJIHBSA-N
MW660.80 g/mol
LogP5.87
Rot. Bonds9

About (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid

(E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid (PubChem CID 171342459) has the molecular formula C39H48O9 and a molecular weight of 660.80 g/mol. Its IUPAC name is (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid
PubChem CID171342459
Molecular FormulaC39H48O9
Molecular Weight660.80 g/mol
Exact Mass660.33
IUPAC Name(E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid
SMILESC=C(C)/C=C/[C@]1(C)C=CC2=C(O1)C(CC=C(C)C)=C1O[C@]34C(C(=O)[C@@H]1C2O)[C@@H](OCC)[C@@H]1C[C@H]3C(C)(C)O[C@@]4(C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C39H48O9/c1-10-45-33-25-19-26-36(7,8)48-38(34(25)42,18-14-22(6)35(43)44)39(26)28(33)30(41)27-29(40)23-15-17-37(9,16-13-21(4)5)46-31(23)24(32(27)47-39)12-11-20(2)3/h11,13-17,25-29,33,40H,4,10,12,18-19H2,1-3,5-9H3,(H,43,44)/b16-13+,22-14+/t25-,26-,27-,28?,29?,33-,37+,38-,39-/m0/s1
InChIKeyJTHQZIYUVSNPEF-LRPIJIHBSA-N
XLogP5.87
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid (CID 171342459) is (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid is C=C(C)/C=C/[C@]1(C)C=CC2=C(O1)C(CC=C(C)C)=C1O[C@]34C(C(=O)[C@@H]1C2O)[C@@H](OCC)[C@@H]1C[C@H]3C(C)(C)O[C@@]4(C/C=C(\C)C(=O)O)C1=O.
What is the InChIKey of (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid?
The InChIKey is JTHQZIYUVSNPEF-LRPIJIHBSA-N. The full InChI is InChI=1S/C39H48O9/c1-10-45-33-25-19-26-36(7,8)48-38(34(25)42,18-14-22(6)35(43)44)39(26)28(33)30(41)27-29(40)23-15-17-37(9,16-13-21(4)5)46-31(23)24(32(27)47-39)12-11-20(2)3/h11,13-17,25-29,33,40H,4,10,12,18-19H2,1-3,5-9H3,(H,43,44)/b16-13+,22-14+/t25-,26-,27-,28?,29?,33-,37+,38-,39-/m0/s1.
What are the key properties of (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid?
(E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid has a molecular weight of 660.80 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-8-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9-trien-19-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 171342459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).