(E)-4-[(1S,2S,13R,16S,17S,19R)-12,16-dihydroxy-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

C37H44O9 — CID 171353492

IUPAC(E)-4-[(1S,2S,13R,16S,17S,19R)-12,16-dihydroxy-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/C1(C)C=CC2=C(O1)C(CC=C(C)C)=C1O[C@]34C(C(=O)[C@@H]1C2O)[C@@H](O)[C@@H]1C[C@H]3C(C)(C)O[C@@]4(C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C37H44O9/c1-18(2)9-10-22-30-21(13-15-35(8,44-30)14-11-19(3)4)27(38)25-29(40)26-28(39)23-17-24-34(6,7)46-36(32(23)41,16-12-20(5)33(42)43)37(24,26)45-31(22)25/h9,11-15,23-28,38-39H,3,10,16-17H2,1-2,4-8H3,(H,42,43)/b14-11+,20-12+/t23-,24-,25-,26?,27?,28-,35?,36-,37-/m0/s1
InChIKeyUXCYFRLWCQPQBC-CYDVFSFBSA-N
MW632.75 g/mol
LogP4.82
Rot. Bonds7

About (E)-4-[(1S,2S,13R,16S,17S,19R)-12,16-dihydroxy-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,13R,16S,17S,19R)-12,16-dihydroxy-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 171353492) has the molecular formula C37H44O9 and a molecular weight of 632.75 g/mol. Its IUPAC name is (E)-4-[(1S,2S,13R,16S,17S,19R)-12,16-dihydroxy-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,13R,16S,17S,19R)-12,16-dihydroxy-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 CID171353492
Molecular FormulaC37H44O9
Molecular Weight632.75 g/mol
Exact Mass632.30
IUPAC Name(E)-4-[(1S,2S,13R,16S,17S,19R)-12,16-dihydroxy-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/C1(C)C=CC2=C(O1)C(CC=C(C)C)=C1O[C@]34C(C(=O)[C@@H]1C2O)[C@@H](O)[C@@H]1C[C@H]3C(C)(C)O[C@@]4(C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C37H44O9/c1-18(2)9-10-22-30-21(13-15-35(8,44-30)14-11-19(3)4)27(38)25-29(40)26-28(39)23-17-24-34(6,7)46-36(32(23)41,16-12-20(5)33(42)43)37(24,26)45-31(22)25/h9,11-15,23-28,38-39H,3,10,16-17H2,1-2,4-8H3,(H,42,43)/b14-11+,20-12+/t23-,24-,25-,26?,27?,28-,35?,36-,37-/m0/s1
InChIKeyUXCYFRLWCQPQBC-CYDVFSFBSA-N
XLogP4.82
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.75
LogP ≤ 54.82
H-Bond Donors ≤ 53
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,13R,16S,17S,19R)-12,16-dihydroxy-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,13R,16S,17S,19R)-12,16-dihydroxy-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,13R,16S,17S,19R)-12,16-dihydroxy-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 171353492) is (E)-4-[(1S,2S,13R,16S,17S,19R)-12,16-dihydroxy-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,13R,16S,17S,19R)-12,16-dihydroxy-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,13R,16S,17S,19R)-12,16-dihydroxy-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/C1(C)C=CC2=C(O1)C(CC=C(C)C)=C1O[C@]34C(C(=O)[C@@H]1C2O)[C@@H](O)[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,13R,16S,17S,19R)-12,16-dihydroxy-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 UXCYFRLWCQPQBC-CYDVFSFBSA-N. The full InChI is InChI=1S/C37H44O9/c1-18(2)9-10-22-30-21(13-15-35(8,44-30)14-11-19(3)4)27(38)25-29(40)26-28(39)23-17-24-34(6,7)46-36(32(23)41,16-12-20(5)33(42)43)37(24,26)45-31(22)25/h9,11-15,23-28,38-39H,3,10,16-17H2,1-2,4-8H3,(H,42,43)/b14-11+,20-12+/t23-,24-,25-,26?,27?,28-,35?,36-,37-/m0/s1.
What are the key properties of (E)-4-[(1S,2S,13R,16S,17S,19R)-12,16-dihydroxy-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,13R,16S,17S,19R)-12,16-dihydroxy-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 632.75 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,2S,13R,16S,17S,19R)-12,16-dihydroxy-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 171353492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).