(E)-4-[(1S,2S,8R,13R,16S,17S,19R)-12-hydroxy-16-methoxy-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

C38H46O9 — CID 171350477

IUPAC(E)-4-[(1S,2S,8R,13R,16S,17S,19R)-12-hydroxy-16-methoxy-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](OC)[C@@H]1C[C@H]3C(C)(C)O[C@@]4(C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C38H46O9/c1-19(2)10-11-23-30-22(14-16-36(8,45-30)15-12-20(3)4)28(39)26-29(40)27-32(44-9)24-18-25-35(6,7)47-37(33(24)41,17-13-21(5)34(42)43)38(25,27)46-31(23)26/h10,12-16,24-28,32,39H,3,11,17-18H2,1-2,4-9H3,(H,42,43)/b15-12+,21-13+/t24-,25-,26-,27?,28?,32-,36+,37-,38-/m0/s1
InChIKeyLQMFRQGDYUATSN-BCRNQQBSSA-N
MW646.78 g/mol
LogP5.48
Rot. Bonds8

About (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-12-hydroxy-16-methoxy-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)-12-hydroxy-16-methoxy-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 171350477) has the molecular formula C38H46O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-12-hydroxy-16-methoxy-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)-12-hydroxy-16-methoxy-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 CID171350477
Molecular FormulaC38H46O9
Molecular Weight646.78 g/mol
Exact Mass646.31
IUPAC Name(E)-4-[(1S,2S,8R,13R,16S,17S,19R)-12-hydroxy-16-methoxy-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](OC)[C@@H]1C[C@H]3C(C)(C)O[C@@]4(C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C38H46O9/c1-19(2)10-11-23-30-22(14-16-36(8,45-30)15-12-20(3)4)28(39)26-29(40)27-32(44-9)24-18-25-35(6,7)47-37(33(24)41,17-13-21(5)34(42)43)38(25,27)46-31(23)26/h10,12-16,24-28,32,39H,3,11,17-18H2,1-2,4-9H3,(H,42,43)/b15-12+,21-13+/t24-,25-,26-,27?,28?,32-,36+,37-,38-/m0/s1
InChIKeyLQMFRQGDYUATSN-BCRNQQBSSA-N
XLogP5.48
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 55.48
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)-12-hydroxy-16-methoxy-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)-12-hydroxy-16-methoxy-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)-12-hydroxy-16-methoxy-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 171350477) is (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-12-hydroxy-16-methoxy-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)-12-hydroxy-16-methoxy-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)-12-hydroxy-16-methoxy-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](OC)[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)-12-hydroxy-16-methoxy-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 LQMFRQGDYUATSN-BCRNQQBSSA-N. The full InChI is InChI=1S/C38H46O9/c1-19(2)10-11-23-30-22(14-16-36(8,45-30)15-12-20(3)4)28(39)26-29(40)27-32(44-9)24-18-25-35(6,7)47-37(33(24)41,17-13-21(5)34(42)43)38(25,27)46-31(23)26/h10,12-16,24-28,32,39H,3,11,17-18H2,1-2,4-9H3,(H,42,43)/b15-12+,21-13+/t24-,25-,26-,27?,28?,32-,36+,37-,38-/m0/s1.
What are the key properties of (E)-4-[(1S,2S,8R,13R,16S,17S,19R)-12-hydroxy-16-methoxy-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)-12-hydroxy-16-methoxy-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 646.78 g/mol, XLogP of 5.48, 8 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)-12-hydroxy-16-methoxy-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 171350477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).