[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate

C30H48O4 — CID 11225240

IUPAC[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(COC(C)=O)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C30H48O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27-30(34-27)16-22(32)11-14-29(30,17-33-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-/m1/s1
InChIKeyGRJLJZNDSQXXQB-BVNPTOFLSA-N
MW472.71 g/mol
LogP6.31
Rot. Bonds7

About [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate

[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate (PubChem CID 11225240) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate
PubChem CID11225240
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(COC(C)=O)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C30H48O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27-30(34-27)16-22(32)11-14-29(30,17-33-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-/m1/s1
InChIKeyGRJLJZNDSQXXQB-BVNPTOFLSA-N
XLogP6.31
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate?
The IUPAC name of [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate (CID 11225240) is [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate?
The canonical SMILES for [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate is C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(COC(C)=O)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate?
The InChIKey is GRJLJZNDSQXXQB-BVNPTOFLSA-N. The full InChI is InChI=1S/C30H48O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27-30(34-27)16-22(32)11-14-29(30,17-33-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-/m1/s1.
What are the key properties of [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate?
[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate has a molecular weight of 472.71 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate is sourced from PubChem (CID 11225240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).