(1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one

C25H38O3 — CID 11485995

IUPAC(1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one
SMILESC/C1=C\C[C@]2(C)C(=O)[C@@H]3OC[C@@H](C)[C@@H]3[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1
InChIInChI=1S/C25H38O3/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(26)12-9-16)22-19(4)15-28-23(22)24(25)27/h7,10,13,19-23,26H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,22-,23-,25+/m1/s1
InChIKeyGKWFKMYDBNVGSS-WWXLREHISA-N
MW386.58 g/mol
LogP5.40
Rot. Bonds

About (1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one

(1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one (PubChem CID 11485995) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one.

Molecular Properties

Compound Name(1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one
PubChem CID11485995
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one
SMILESC/C1=C\C[C@]2(C)C(=O)[C@@H]3OC[C@@H](C)[C@@H]3[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1
InChIInChI=1S/C25H38O3/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(26)12-9-16)22-19(4)15-28-23(22)24(25)27/h7,10,13,19-23,26H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,22-,23-,25+/m1/s1
InChIKeyGKWFKMYDBNVGSS-WWXLREHISA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one?
The IUPAC name of (1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one (CID 11485995) is (1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one.
What is the SMILES notation for (1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one?
The canonical SMILES for (1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one is C/C1=C\C[C@]2(C)C(=O)[C@@H]3OC[C@@H](C)[C@@H]3[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1.
What is the InChIKey of (1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one?
The InChIKey is GKWFKMYDBNVGSS-WWXLREHISA-N. The full InChI is InChI=1S/C25H38O3/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(26)12-9-16)22-19(4)15-28-23(22)24(25)27/h7,10,13,19-23,26H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,22-,23-,25+/m1/s1.
What are the key properties of (1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one?
(1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one has a molecular weight of 386.58 g/mol, XLogP of 5.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,7E,11S,12E,15R,16S,17S,20R)-11-hydroxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-trien-21-one is sourced from PubChem (CID 11485995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).