27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene

C33H26O — CID 101223677

IUPAC27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene
SMILESc1ccc2c(c1)cc1c3ccc(cc32)COCc2ccc3c(cc4ccccc4c3c2)CCC1
InChIInChI=1S/C33H26O/c1-3-10-28-24(6-1)18-26-8-5-9-27-19-25-7-2-4-11-29(25)33-17-23(13-15-31(27)33)21-34-20-22-12-14-30(26)32(28)16-22/h1-4,6-7,10-19H,5,8-9,20-21H2
InChIKeyUCZCEZQZLLNEKM-UHFFFAOYSA-N
MW438.57 g/mol
LogP8.50
Rot. Bonds

About 27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene

27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene (PubChem CID 101223677) has the molecular formula C33H26O and a molecular weight of 438.57 g/mol. Its IUPAC name is 27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene.

Molecular Properties

Compound Name27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene
PubChem CID101223677
Molecular FormulaC33H26O
Molecular Weight438.57 g/mol
Exact Mass438.20
IUPAC Name27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene
SMILESc1ccc2c(c1)cc1c3ccc(cc32)COCc2ccc3c(cc4ccccc4c3c2)CCC1
InChIInChI=1S/C33H26O/c1-3-10-28-24(6-1)18-26-8-5-9-27-19-25-7-2-4-11-29(25)33-17-23(13-15-31(27)33)21-34-20-22-12-14-30(26)32(28)16-22/h1-4,6-7,10-19H,5,8-9,20-21H2
InChIKeyUCZCEZQZLLNEKM-UHFFFAOYSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene?
The IUPAC name of 27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene (CID 101223677) is 27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene.
What is the SMILES notation for 27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene?
The canonical SMILES for 27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene is c1ccc2c(c1)cc1c3ccc(cc32)COCc2ccc3c(cc4ccccc4c3c2)CCC1.
What is the InChIKey of 27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene?
The InChIKey is UCZCEZQZLLNEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O/c1-3-10-28-24(6-1)18-26-8-5-9-27-19-25-7-2-4-11-29(25)33-17-23(13-15-31(27)33)21-34-20-22-12-14-30(26)32(28)16-22/h1-4,6-7,10-19H,5,8-9,20-21H2.
What are the key properties of 27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene?
27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene has a molecular weight of 438.57 g/mol, XLogP of 8.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 27-oxaheptacyclo[27.3.1.121,25.02,7.09,32.013,22.015,20]tetratriaconta-1(32),2,4,6,8,13,15,17,19,21,23,25(34),29(33),30-tetradecaene is sourced from PubChem (CID 101223677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).