5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione

C34H34O3 — CID 102449385

IUPAC5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione
SMILESCC(C)(C)c1cc2c3c(c1)c(=O)c1cc(C(C)(C)C)cc4c(O)c5cc(C(C)(C)C)cc(c2=O)c5c-3c41
InChIInChI=1S/C34H34O3/c1-32(2,3)16-10-19-25-20(11-16)30(36)22-13-18(34(7,8)9)15-24-27(22)28(25)26-21(29(19)35)12-17(33(4,5)6)14-23(26)31(24)37/h10-15,35H,1-9H3
InChIKeyVIXTZRRVNYWULR-UHFFFAOYSA-N
MW490.64 g/mol
LogP8.04
Rot. Bonds

About 5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione

5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione (PubChem CID 102449385) has the molecular formula C34H34O3 and a molecular weight of 490.64 g/mol. Its IUPAC name is 5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione.

Molecular Properties

Compound Name5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione
PubChem CID102449385
Molecular FormulaC34H34O3
Molecular Weight490.64 g/mol
Exact Mass490.25
IUPAC Name5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione
SMILESCC(C)(C)c1cc2c3c(c1)c(=O)c1cc(C(C)(C)C)cc4c(O)c5cc(C(C)(C)C)cc(c2=O)c5c-3c41
InChIInChI=1S/C34H34O3/c1-32(2,3)16-10-19-25-20(11-16)30(36)22-13-18(34(7,8)9)15-24-27(22)28(25)26-21(29(19)35)12-17(33(4,5)6)14-23(26)31(24)37/h10-15,35H,1-9H3
InChIKeyVIXTZRRVNYWULR-UHFFFAOYSA-N
XLogP8.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione?
The IUPAC name of 5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione (CID 102449385) is 5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione.
What is the SMILES notation for 5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione?
The canonical SMILES for 5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione is CC(C)(C)c1cc2c3c(c1)c(=O)c1cc(C(C)(C)C)cc4c(O)c5cc(C(C)(C)C)cc(c2=O)c5c-3c41.
What is the InChIKey of 5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione?
The InChIKey is VIXTZRRVNYWULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O3/c1-32(2,3)16-10-19-25-20(11-16)30(36)22-13-18(34(7,8)9)15-24-27(22)28(25)26-21(29(19)35)12-17(33(4,5)6)14-23(26)31(24)37/h10-15,35H,1-9H3.
What are the key properties of 5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione?
5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione has a molecular weight of 490.64 g/mol, XLogP of 8.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17-tritert-butyl-22-hydroxyhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1(20),2,4,6,9(21),10,12,15,17,19(22)-decaene-8,14-dione is sourced from PubChem (CID 102449385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).