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

C35H44O9 — CID 162658774

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

[(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] 3-methylbut-2-enoate (PubChem CID 162658774) has the molecular formula C35H44O9 and a molecular weight of 608.73 g/mol. Its IUPAC name is [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] 3-methylbut-2-enoate
• PubChem CID: 162658774
• Molecular Formula: C35H44O9
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.30
• IUPAC Name: [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] 3-methylbut-2-enoate
• SMILES: CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](OC(=O)C=C(C)C)C=CC(=O)[C@]35C)[C@]12O
• InChI: InChI=1S/C35H44O9/c1-17(2)13-30(38)43-27-10-9-26(37)33(8)22-11-12-32(7)23(20(5)25-14-18(3)19(4)31(39)42-25)15-28(41-21(6)36)34(32,40)24(22)16-29-35(27,33)44-29/h9-10,13,15,20,22,24-25,27-29,40H,11-12,14,16H2,1-8H3/t20-,22-,24+,25+,27-,28-,29+,32+,33-,34-,35+/m0/s1
• InChIKey: IUWGKMABJPNMBP-ZWZXIPHWSA-N
• XLogP: 4.47
• TPSA: 128.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] 3-methylbut-2-enoate?

The IUPAC name of [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] 3-methylbut-2-enoate (CID 162658774) is [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] 3-methylbut-2-enoate.

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

The canonical SMILES for [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] 3-methylbut-2-enoate is CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](OC(=O)C=C(C)C)C=CC(=O)[C@]35C)[C@]12O.

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

The InChIKey is IUWGKMABJPNMBP-ZWZXIPHWSA-N. The full InChI is InChI=1S/C35H44O9/c1-17(2)13-30(38)43-27-10-9-26(37)33(8)22-11-12-32(7)23(20(5)25-14-18(3)19(4)31(39)42-25)15-28(41-21(6)36)34(32,40)24(22)16-29-35(27,33)44-29/h9-10,13,15,20,22,24-25,27-29,40H,11-12,14,16H2,1-8H3/t20-,22-,24+,25+,27-,28-,29+,32+,33-,34-,35+/m0/s1.

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

[(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] 3-methylbut-2-enoate has a molecular weight of 608.73 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6S,7S,9R,11R,12R,13S,16R)-13-acetyloxy-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-6-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 162658774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).