(5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate

C24H36O4 — CID 126763698

IUPAC(5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate
SMILESCCC(=O)OC1C2CC2C2C3C4CC4C4(O)CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C24H36O4/c1-4-18(26)28-21-14-9-13(14)20-19-15-10-17(15)24(27)11-12(25)5-8-23(24,3)16(19)6-7-22(20,21)2/h12-17,19-21,25,27H,4-11H2,1-3H3
InChIKeyNTCSQQJTLJWYOZ-UHFFFAOYSA-N
MW388.55 g/mol
LogP3.54
Rot. Bonds2

About (5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate

(5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate (PubChem CID 126763698) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate.

Molecular Properties

Compound Name(5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate
PubChem CID126763698
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate
SMILESCCC(=O)OC1C2CC2C2C3C4CC4C4(O)CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C24H36O4/c1-4-18(26)28-21-14-9-13(14)20-19-15-10-17(15)24(27)11-12(25)5-8-23(24,3)16(19)6-7-22(20,21)2/h12-17,19-21,25,27H,4-11H2,1-3H3
InChIKeyNTCSQQJTLJWYOZ-UHFFFAOYSA-N
XLogP3.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate?
The IUPAC name of (5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate (CID 126763698) is (5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate.
What is the SMILES notation for (5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate?
The canonical SMILES for (5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate is CCC(=O)OC1C2CC2C2C3C4CC4C4(O)CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of (5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate?
The InChIKey is NTCSQQJTLJWYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-4-18(26)28-21-14-9-13(14)20-19-15-10-17(15)24(27)11-12(25)5-8-23(24,3)16(19)6-7-22(20,21)2/h12-17,19-21,25,27H,4-11H2,1-3H3.
What are the key properties of (5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate?
(5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate has a molecular weight of 388.55 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate is sourced from PubChem (CID 126763698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).