(E)-4-[(1S,2S,13R,16S,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-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

C33H40O9 — CID 171342097

IUPAC(E)-4-[(1S,2S,13R,16S,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-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
SMILESCO[C@@H]1C2C(=O)[C@H]3C(=C(CC=C(C)C)C4=C(C=CC(C)O4)C3O)O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(C/C=C(\C)C(=O)O)OC2(C)C
InChIInChI=1S/C33H40O9/c1-15(2)8-10-19-26-18(11-9-17(4)40-26)24(34)22-25(35)23-28(39-7)20-14-21-31(5,6)42-32(29(20)36,13-12-16(3)30(37)38)33(21,23)41-27(19)22/h8-9,11-12,17,20-24,28,34H,10,13-14H2,1-7H3,(H,37,38)/b16-12+/t17?,20-,21-,22-,23?,24?,28-,32-,33-/m0/s1
InChIKeyVYQPKUYYKCJZQZ-LRQZZXTOSA-N
MW580.67 g/mol
LogP3.97
Rot. Bonds6

About (E)-4-[(1S,2S,13R,16S,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-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-hydroxy-16-methoxy-8,21,21-trimethyl-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 171342097) has the molecular formula C33H40O9 and a molecular weight of 580.67 g/mol. Its IUPAC name is (E)-4-[(1S,2S,13R,16S,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-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-hydroxy-16-methoxy-8,21,21-trimethyl-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 CID171342097
Molecular FormulaC33H40O9
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name(E)-4-[(1S,2S,13R,16S,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-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
SMILESCO[C@@H]1C2C(=O)[C@H]3C(=C(CC=C(C)C)C4=C(C=CC(C)O4)C3O)O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(C/C=C(\C)C(=O)O)OC2(C)C
InChIInChI=1S/C33H40O9/c1-15(2)8-10-19-26-18(11-9-17(4)40-26)24(34)22-25(35)23-28(39-7)20-14-21-31(5,6)42-32(29(20)36,13-12-16(3)30(37)38)33(21,23)41-27(19)22/h8-9,11-12,17,20-24,28,34H,10,13-14H2,1-7H3,(H,37,38)/b16-12+/t17?,20-,21-,22-,23?,24?,28-,32-,33-/m0/s1
InChIKeyVYQPKUYYKCJZQZ-LRQZZXTOSA-N
XLogP3.97
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 53.97
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'}

Analyze (E)-4-[(1S,2S,13R,16S,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-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-hydroxy-16-methoxy-8,21,21-trimethyl-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-hydroxy-16-methoxy-8,21,21-trimethyl-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 171342097) is (E)-4-[(1S,2S,13R,16S,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-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-hydroxy-16-methoxy-8,21,21-trimethyl-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-hydroxy-16-methoxy-8,21,21-trimethyl-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 CO[C@@H]1C2C(=O)[C@H]3C(=C(CC=C(C)C)C4=C(C=CC(C)O4)C3O)O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(C/C=C(\C)C(=O)O)OC2(C)C.
What is the InChIKey of (E)-4-[(1S,2S,13R,16S,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-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 VYQPKUYYKCJZQZ-LRQZZXTOSA-N. The full InChI is InChI=1S/C33H40O9/c1-15(2)8-10-19-26-18(11-9-17(4)40-26)24(34)22-25(35)23-28(39-7)20-14-21-31(5,6)42-32(29(20)36,13-12-16(3)30(37)38)33(21,23)41-27(19)22/h8-9,11-12,17,20-24,28,34H,10,13-14H2,1-7H3,(H,37,38)/b16-12+/t17?,20-,21-,22-,23?,24?,28-,32-,33-/m0/s1.
What are the key properties of (E)-4-[(1S,2S,13R,16S,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-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-hydroxy-16-methoxy-8,21,21-trimethyl-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 580.67 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 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-hydroxy-16-methoxy-8,21,21-trimethyl-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 171342097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).