[(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate

C32H40O10 — CID 162656911

About [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate

[(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate (PubChem CID 162656911) has the molecular formula C32H40O10 and a molecular weight of 584.66 g/mol. Its IUPAC name is [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate
• PubChem CID: 162656911
• Molecular Formula: C32H40O10
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.26
• IUPAC Name: [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate
• SMILES: COC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)[C@H]5CC(C)=C(C)C(=O)O5)=C[C@H](OC(C)=O)[C@@]4(O)[C@@H]3C[C@H]3O[C@]132
• InChI: InChI=1S/C32H40O10/c1-15-12-22(40-27(35)16(15)2)17(3)20-13-25(39-18(4)33)31(37)21-14-26-32(42-26)24(41-28(36)38-7)9-8-23(34)30(32,6)19(21)10-11-29(20,31)5/h8-9,13,17,19,21-22,24-26,37H,10-12,14H2,1-7H3/t17-,19-,21+,22+,24-,25-,26+,29+,30-,31-,32+/m0/s1
• InChIKey: FVCBXSOFWNFNAH-DMEKJKSHSA-N
• XLogP: 3.75
• TPSA: 137.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate?

The IUPAC name of [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate (CID 162656911) is [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate.

What is the SMILES notation for [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate?

The canonical SMILES for [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate is COC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)[C@H]5CC(C)=C(C)C(=O)O5)=C[C@H](OC(C)=O)[C@@]4(O)[C@@H]3C[C@H]3O[C@]132.

What is the InChIKey of [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate?

The InChIKey is FVCBXSOFWNFNAH-DMEKJKSHSA-N. The full InChI is InChI=1S/C32H40O10/c1-15-12-22(40-27(35)16(15)2)17(3)20-13-25(39-18(4)33)31(37)21-14-26-32(42-26)24(41-28(36)38-7)9-8-23(34)30(32,6)19(21)10-11-29(20,31)5/h8-9,13,17,19,21-22,24-26,37H,10-12,14H2,1-7H3/t17-,19-,21+,22+,24-,25-,26+,29+,30-,31-,32+/m0/s1.

What are the key properties of [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate?

[(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate has a molecular weight of 584.66 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-6-methoxycarbonyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate is sourced from PubChem (CID 162656911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).