[(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate

C30H40O7 — CID 11844626

About [(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate

[(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate (PubChem CID 11844626) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
• PubChem CID: 11844626
• Molecular Formula: C30H40O7
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.28
• IUPAC Name: [(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
• SMILES: CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
• InChI: InChI=1S/C30H40O7/c1-16-13-24(36-26(33)17(16)2)28(5,34)22-9-8-21-19-14-25-30(37-25)11-6-7-23(32)27(30,4)20(19)10-12-29(21,22)15-35-18(3)31/h6-7,19-22,24-25,34H,8-15H2,1-5H3/t19-,20+,21+,22-,24-,25-,27+,28-,29-,30-/m1/s1
• InChIKey: QIBFXWZGBLJTNM-OMWDGGKISA-N
• XLogP: 4.07
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate?

The IUPAC name of [(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate (CID 11844626) is [(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate.

What is the SMILES notation for [(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate?

The canonical SMILES for [(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1.

What is the InChIKey of [(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate?

The InChIKey is QIBFXWZGBLJTNM-OMWDGGKISA-N. The full InChI is InChI=1S/C30H40O7/c1-16-13-24(36-26(33)17(16)2)28(5,34)22-9-8-21-19-14-25-30(37-25)11-6-7-23(32)27(30,4)20(19)10-12-29(21,22)15-35-18(3)31/h6-7,19-22,24-25,34H,8-15H2,1-5H3/t19-,20+,21+,22-,24-,25-,27+,28-,29-,30-/m1/s1.

What are the key properties of [(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate?

[(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate has a molecular weight of 512.64 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate is sourced from PubChem (CID 11844626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).