[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid

C34H54N2O11 — CID 158415024

About [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid

[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid (PubChem CID 158415024) has the molecular formula C34H54N2O11 and a molecular weight of 666.81 g/mol. Its IUPAC name is [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid.

Molecular Properties

• Compound Name: [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid
• PubChem CID: 158415024
• Molecular Formula: C34H54N2O11
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.37
• IUPAC Name: [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid
• SMILES: CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NCC#N)C(C)(O)/C=C/C=C(\C)C1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.O=CO
• InChI: InChI=1S/C33H52N2O9.CH2O2/c1-9-25(41-8)22(4)29-30(44-29)31(35-18-17-34)33(7,40)15-10-11-20(2)28-21(3)12-13-26(42-23(5)36)32(6,39)16-14-24(37)19-27(38)43-28;2-1-3/h10-13,15,21-22,24-26,28-31,35,37,39-40H,9,14,16,18-19H2,1-8H3;1H,(H,2,3)/b13-12+,15-10+,20-11+;/t21-,22+,24+,25-,26-,28?,29+,30-,31?,32+,33?;/m0./s1
• InChIKey: GZTZSRJHUIFXKE-DLKHVFIOSA-N
• XLogP: 2.58
• TPSA: 208.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', '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 [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid?

The IUPAC name of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid (CID 158415024) is [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid.

What is the SMILES notation for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid?

The canonical SMILES for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NCC#N)C(C)(O)/C=C/C=C(\C)C1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.O=CO.

What is the InChIKey of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid?

The InChIKey is GZTZSRJHUIFXKE-DLKHVFIOSA-N. The full InChI is InChI=1S/C33H52N2O9.CH2O2/c1-9-25(41-8)22(4)29-30(44-29)31(35-18-17-34)33(7,40)15-10-11-20(2)28-21(3)12-13-26(42-23(5)36)32(6,39)16-14-24(37)19-27(38)43-28;2-1-3/h10-13,15,21-22,24-26,28-31,35,37,39-40H,9,14,16,18-19H2,1-8H3;1H,(H,2,3)/b13-12+,15-10+,20-11+;/t21-,22+,24+,25-,26-,28?,29+,30-,31?,32+,33?;/m0./s1.

What are the key properties of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid?

[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid has a molecular weight of 666.81 g/mol, XLogP of 2.58, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyanomethylamino)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;formic acid is sourced from PubChem (CID 158415024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).