[(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate

C30H42O7 — CID 162898944

About [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate

[(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate (PubChem CID 162898944) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
• PubChem CID: 162898944
• Molecular Formula: C30H42O7
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.29
• IUPAC Name: [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@H]1C[C@H](C)[C@@H](C)C(=O)O1
• InChI: InChI=1S/C30H42O7/c1-14-11-21(36-27(34)15(14)2)16(3)26-22(35-17(4)31)13-20-18-12-25-30(37-25)24(33)8-7-23(32)29(30,6)19(18)9-10-28(20,26)5/h7-8,14-16,18-22,24-26,33H,9-13H2,1-6H3/t14-,15+,16+,18+,19-,20-,21+,22+,24-,25+,26-,28-,29-,30+/m0/s1
• InChIKey: XIAOPSLUJPHVJZ-FMSUGPMOSA-N
• XLogP: 3.86
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	3.86
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,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate?

The IUPAC name of [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate (CID 162898944) is [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate.

What is the SMILES notation for [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate?

The canonical SMILES for [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@H]1C[C@H](C)[C@@H](C)C(=O)O1.

What is the InChIKey of [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate?

The InChIKey is XIAOPSLUJPHVJZ-FMSUGPMOSA-N. The full InChI is InChI=1S/C30H42O7/c1-14-11-21(36-27(34)15(14)2)16(3)26-22(35-17(4)31)13-20-18-12-25-30(37-25)24(33)8-7-23(32)29(30,6)19(18)9-10-28(20,26)5/h7-8,14-16,18-22,24-26,33H,9-13H2,1-6H3/t14-,15+,16+,18+,19-,20-,21+,22+,24-,25+,26-,28-,29-,30+/m0/s1.

What are the key properties of [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate?

[(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate has a molecular weight of 514.66 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6S,7R,9R,11S,12S,14R,15R,16S)-15-[(1S)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate is sourced from PubChem (CID 162898944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).