13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione

C29H34O4 — CID 59771367

IUPAC13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione
SMILESC=CC1C=CC2C3CC(C)CCC3C3Oc4ccc(cc4)CC4(O)CC(=O)C(C4)C(=O)C1C23
InChIInChI=1S/C29H34O4/c1-3-18-7-11-20-22-12-16(2)4-10-21(22)28-26(20)25(18)27(31)23-14-29(32,15-24(23)30)13-17-5-8-19(33-28)9-6-17/h3,5-9,11,16,18,20-23,25-26,28,32H,1,4,10,12-15H2,2H3
InChIKeyKSWNDIXNZFVENS-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.56
Rot. Bonds1

About 13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione

13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione (PubChem CID 59771367) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione.

Molecular Properties

Compound Name13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione
PubChem CID59771367
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione
SMILESC=CC1C=CC2C3CC(C)CCC3C3Oc4ccc(cc4)CC4(O)CC(=O)C(C4)C(=O)C1C23
InChIInChI=1S/C29H34O4/c1-3-18-7-11-20-22-12-16(2)4-10-21(22)28-26(20)25(18)27(31)23-14-29(32,15-24(23)30)13-17-5-8-19(33-28)9-6-17/h3,5-9,11,16,18,20-23,25-26,28,32H,1,4,10,12-15H2,2H3
InChIKeyKSWNDIXNZFVENS-UHFFFAOYSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione?
The IUPAC name of 13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione (CID 59771367) is 13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione.
What is the SMILES notation for 13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione?
The canonical SMILES for 13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione is C=CC1C=CC2C3CC(C)CCC3C3Oc4ccc(cc4)CC4(O)CC(=O)C(C4)C(=O)C1C23.
What is the InChIKey of 13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione?
The InChIKey is KSWNDIXNZFVENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c1-3-18-7-11-20-22-12-16(2)4-10-21(22)28-26(20)25(18)27(31)23-14-29(32,15-24(23)30)13-17-5-8-19(33-28)9-6-17/h3,5-9,11,16,18,20-23,25-26,28,32H,1,4,10,12-15H2,2H3.
What are the key properties of 13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione?
13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione has a molecular weight of 446.59 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethenyl-19-hydroxy-7-methyl-2-oxahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione is sourced from PubChem (CID 59771367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).