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

C39H59NO10 — CID 123369532

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

[(3S,6S,7R,10R)-7,10-dihydroxy-2-[6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-7-[(2-methoxyphenyl)methylamino]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 123369532) has the molecular formula C39H59NO10 and a molecular weight of 701.90 g/mol. Its IUPAC name is [(3S,6S,7R,10R)-7,10-dihydroxy-2-[6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-7-[(2-methoxyphenyl)methylamino]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(3S,6S,7R,10R)-7,10-dihydroxy-2-[6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-7-[(2-methoxyphenyl)methylamino]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 123369532
• Molecular Formula: C39H59NO10
• Molecular Weight: 701.90 g/mol
• Exact Mass: 701.41
• IUPAC Name: [(3S,6S,7R,10R)-7,10-dihydroxy-2-[6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-7-[(2-methoxyphenyl)methylamino]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NCc1ccccc1OC)C(C)(O)C=CC=C(C)C1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C
• InChI: InChI=1S/C39H59NO10/c1-10-30(46-8)26(4)35-36(50-35)37(40-23-28-15-11-12-16-31(28)47-9)39(7,45)20-13-14-24(2)34-25(3)17-18-32(48-27(5)41)38(6,44)21-19-29(42)22-33(43)49-34/h11-18,20,25-26,29-30,32,34-37,40,42,44-45H,10,19,21-23H2,1-9H3/t25-,26+,29+,30-,32-,34?,35+,36-,37?,38+,39?/m0/s1
• InChIKey: JVMSUOUEXHKCCR-PLTLQSCQSA-N
• XLogP: 4.57
• TPSA: 156.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.90
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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,6S,7R,10R)-7,10-dihydroxy-2-[6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-7-[(2-methoxyphenyl)methylamino]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [(3S,6S,7R,10R)-7,10-dihydroxy-2-[6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-7-[(2-methoxyphenyl)methylamino]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 123369532) is [(3S,6S,7R,10R)-7,10-dihydroxy-2-[6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-7-[(2-methoxyphenyl)methylamino]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

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

The canonical SMILES for [(3S,6S,7R,10R)-7,10-dihydroxy-2-[6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-7-[(2-methoxyphenyl)methylamino]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NCc1ccccc1OC)C(C)(O)C=CC=C(C)C1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C.

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

The InChIKey is JVMSUOUEXHKCCR-PLTLQSCQSA-N. The full InChI is InChI=1S/C39H59NO10/c1-10-30(46-8)26(4)35-36(50-35)37(40-23-28-15-11-12-16-31(28)47-9)39(7,45)20-13-14-24(2)34-25(3)17-18-32(48-27(5)41)38(6,44)21-19-29(42)22-33(43)49-34/h11-18,20,25-26,29-30,32,34-37,40,42,44-45H,10,19,21-23H2,1-9H3/t25-,26+,29+,30-,32-,34?,35+,36-,37?,38+,39?/m0/s1.

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

[(3S,6S,7R,10R)-7,10-dihydroxy-2-[6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-7-[(2-methoxyphenyl)methylamino]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 701.90 g/mol, XLogP of 4.57, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,7R,10R)-7,10-dihydroxy-2-[6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-7-[(2-methoxyphenyl)methylamino]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 123369532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).