4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one

C30H46O2 — CID 14526924

IUPAC4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one
SMILESCC1CCC23CCC4(C)C5(C)CCC6C(C)(C)C(=O)CCC6(C)C5C=CC4(OC2)C3C1C
InChIInChI=1S/C30H46O2/c1-19-8-14-29-17-16-28(7)27(6)13-9-21-25(3,4)23(31)11-12-26(21,5)22(27)10-15-30(28,32-18-29)24(29)20(19)2/h10,15,19-22,24H,8-9,11-14,16-18H2,1-7H3
InChIKeyPKMBOLUTQNQQBP-UHFFFAOYSA-N
MW438.70 g/mol
LogP7.22
Rot. Bonds

About 4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one

4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one (PubChem CID 14526924) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one.

Molecular Properties

Compound Name4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one
PubChem CID14526924
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one
SMILESCC1CCC23CCC4(C)C5(C)CCC6C(C)(C)C(=O)CCC6(C)C5C=CC4(OC2)C3C1C
InChIInChI=1S/C30H46O2/c1-19-8-14-29-17-16-28(7)27(6)13-9-21-25(3,4)23(31)11-12-26(21,5)22(27)10-15-30(28,32-18-29)24(29)20(19)2/h10,15,19-22,24H,8-9,11-14,16-18H2,1-7H3
InChIKeyPKMBOLUTQNQQBP-UHFFFAOYSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one?
The IUPAC name of 4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one (CID 14526924) is 4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one.
What is the SMILES notation for 4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one?
The canonical SMILES for 4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one is CC1CCC23CCC4(C)C5(C)CCC6C(C)(C)C(=O)CCC6(C)C5C=CC4(OC2)C3C1C.
What is the InChIKey of 4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one?
The InChIKey is PKMBOLUTQNQQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-19-8-14-29-17-16-28(7)27(6)13-9-21-25(3,4)23(31)11-12-26(21,5)22(27)10-15-30(28,32-18-29)24(29)20(19)2/h10,15,19-22,24H,8-9,11-14,16-18H2,1-7H3.
What are the key properties of 4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one?
4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one has a molecular weight of 438.70 g/mol, XLogP of 7.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-one is sourced from PubChem (CID 14526924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).