5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene

C39H24O2 — CID 153308817

IUPAC5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene
SMILESCOc1ccc2c3c1oc1cccc(c13)C13c4ccccc4-c4ccccc4C21c1ccccc1-c1ccccc13
InChIInChI=1S/C39H24O2/c1-40-34-22-21-32-36-35-31(19-10-20-33(35)41-37(34)36)38-27-15-6-2-11-23(27)25-13-4-8-17-29(25)39(32,38)30-18-9-5-14-26(30)24-12-3-7-16-28(24)38/h2-22H,1H3
InChIKeyXMYHYZRNGZRJOB-UHFFFAOYSA-N
MW524.62 g/mol
LogP9.24
Rot. Bonds1

About 5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene

5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene (PubChem CID 153308817) has the molecular formula C39H24O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene.

Molecular Properties

Compound Name5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene
PubChem CID153308817
Molecular FormulaC39H24O2
Molecular Weight524.62 g/mol
Exact Mass524.18
IUPAC Name5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene
SMILESCOc1ccc2c3c1oc1cccc(c13)C13c4ccccc4-c4ccccc4C21c1ccccc1-c1ccccc13
InChIInChI=1S/C39H24O2/c1-40-34-22-21-32-36-35-31(19-10-20-33(35)41-37(34)36)38-27-15-6-2-11-23(27)25-13-4-8-17-29(25)39(32,38)30-18-9-5-14-26(30)24-12-3-7-16-28(24)38/h2-22H,1H3
InChIKeyXMYHYZRNGZRJOB-UHFFFAOYSA-N
XLogP9.24
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene?
The IUPAC name of 5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene (CID 153308817) is 5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene.
What is the SMILES notation for 5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene?
The canonical SMILES for 5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene is COc1ccc2c3c1oc1cccc(c13)C13c4ccccc4-c4ccccc4C21c1ccccc1-c1ccccc13.
What is the InChIKey of 5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene?
The InChIKey is XMYHYZRNGZRJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24O2/c1-40-34-22-21-32-36-35-31(19-10-20-33(35)41-37(34)36)38-27-15-6-2-11-23(27)25-13-4-8-17-29(25)39(32,38)30-18-9-5-14-26(30)24-12-3-7-16-28(24)38/h2-22H,1H3.
What are the key properties of 5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene?
5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene has a molecular weight of 524.62 g/mol, XLogP of 9.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-39-oxadecacyclo[12.12.12.16,9.01,14.02,7.08,13.015,20.021,26.027,32.033,38]nonatriaconta-2(7),3,5,8(13),9,11,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene is sourced from PubChem (CID 153308817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).