[(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate

C35H54O11 — CID 73352270

About [(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate

[(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate (PubChem CID 73352270) has the molecular formula C35H54O11 and a molecular weight of 650.81 g/mol. Its IUPAC name is [(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate.

Molecular Properties

• Compound Name: [(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
• PubChem CID: 73352270
• Molecular Formula: C35H54O11
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.37
• IUPAC Name: [(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate
• SMILES: CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](OC(C)=O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
• InChI: InChI=1S/C35H54O11/c1-11-28(41-10)23(5)33-34(46-33)32(44-26(8)38)21(3)14-12-13-20(2)31-22(4)15-16-29(43-25(7)37)35(9,40)18-17-27(42-24(6)36)19-30(39)45-31/h12-16,21-23,27-29,31-34,40H,11,17-19H2,1-10H3/b14-12+,16-15+,20-13+/t21-,22+,23-,27-,28+,29+,31-,32-,33-,34-,35-/m1/s1
• InChIKey: ZIFXSPIQSKQKIC-XYNRKWLZSA-N
• XLogP: 4.79
• TPSA: 147.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?

The IUPAC name of [(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate (CID 73352270) is [(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate.

What is the SMILES notation for [(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?

The canonical SMILES for [(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](OC(C)=O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.

What is the InChIKey of [(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?

The InChIKey is ZIFXSPIQSKQKIC-XYNRKWLZSA-N. The full InChI is InChI=1S/C35H54O11/c1-11-28(41-10)23(5)33-34(46-33)32(44-26(8)38)21(3)14-12-13-20(2)31-22(4)15-16-29(43-25(7)37)35(9,40)18-17-27(42-24(6)36)19-30(39)45-31/h12-16,21-23,27-29,31-34,40H,11,17-19H2,1-10H3/b14-12+,16-15+,20-13+/t21-,22+,23-,27-,28+,29+,31-,32-,33-,34-,35-/m1/s1.

What are the key properties of [(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate?

[(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate has a molecular weight of 650.81 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,7R,8S,9E,11S,12S)-8-acetyloxy-12-[(2E,4E,6R,7R)-7-acetyloxy-7-[(2S,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] acetate is sourced from PubChem (CID 73352270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).