(E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid

C39H46O9 — CID 23652690

IUPAC(E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid
SMILESCC(=O)OC1=C2C(=O)C3=CC4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)C35OC2=C(CC=C(C)C)C2OC(CCC=C(C)C)C=CC12
InChIInChI=1S/C39H46O9/c1-20(2)10-9-11-25-13-15-26-32(46-25)27(14-12-21(3)4)34-30(33(26)45-23(6)40)31(41)28-18-24-19-29-37(7,8)48-38(35(24)42,39(28,29)47-34)17-16-22(5)36(43)44/h10,12-13,15-16,18,24-26,29,32H,9,11,14,17,19H2,1-8H3,(H,43,44)/b22-16+
InChIKeyRJKQGCSRYOYKGY-CJLVFECKSA-N
MW658.79 g/mol
LogP6.57
Rot. Bonds9

About (E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid

(E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid (PubChem CID 23652690) has the molecular formula C39H46O9 and a molecular weight of 658.79 g/mol. Its IUPAC name is (E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid
PubChem CID23652690
Molecular FormulaC39H46O9
Molecular Weight658.79 g/mol
Exact Mass658.31
IUPAC Name(E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid
SMILESCC(=O)OC1=C2C(=O)C3=CC4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)C35OC2=C(CC=C(C)C)C2OC(CCC=C(C)C)C=CC12
InChIInChI=1S/C39H46O9/c1-20(2)10-9-11-25-13-15-26-32(46-25)27(14-12-21(3)4)34-30(33(26)45-23(6)40)31(41)28-18-24-19-29-37(7,8)48-38(35(24)42,39(28,29)47-34)17-16-22(5)36(43)44/h10,12-13,15-16,18,24-26,29,32H,9,11,14,17,19H2,1-8H3,(H,43,44)/b22-16+
InChIKeyRJKQGCSRYOYKGY-CJLVFECKSA-N
XLogP6.57
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 56.57
H-Bond Donors ≤ 51
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-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid (CID 23652690) is (E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid is CC(=O)OC1=C2C(=O)C3=CC4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)C35OC2=C(CC=C(C)C)C2OC(CCC=C(C)C)C=CC12.
What is the InChIKey of (E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid?
The InChIKey is RJKQGCSRYOYKGY-CJLVFECKSA-N. The full InChI is InChI=1S/C39H46O9/c1-20(2)10-9-11-25-13-15-26-32(46-25)27(14-12-21(3)4)34-30(33(26)45-23(6)40)31(41)28-18-24-19-29-37(7,8)48-38(35(24)42,39(28,29)47-34)17-16-22(5)36(43)44/h10,12-13,15-16,18,24-26,29,32H,9,11,14,17,19H2,1-8H3,(H,43,44)/b22-16+.
What are the key properties of (E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid?
(E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid has a molecular weight of 658.79 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[12-acetyloxy-21,21-dimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,9,12,15-tetraen-19-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 23652690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).