[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C37H57NO10 — CID 159341081

About [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate

[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 159341081) has the molecular formula C37H57NO10 and a molecular weight of 675.86 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 159341081
• Molecular Formula: C37H57NO10
• Molecular Weight: 675.86 g/mol
• Exact Mass: 675.40
• IUPAC Name: [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(=O)N2C[C@@H]3CC[C@H]2C3)[C@@H](OC(C)=O)/C=C/[C@@H]1C
• InChI: InChI=1S/C37H57NO10/c1-8-29(41)24(4)34-30(46-34)20-36(6,44)16-9-10-22(2)33-23(3)11-14-31(45-25(5)39)37(7,17-15-28(40)19-32(42)47-33)48-35(43)38-21-26-12-13-27(38)18-26/h9-11,14,16,23-24,26-31,33-34,40-41,44H,8,12-13,15,17-21H2,1-7H3/b14-11+,16-9+,22-10+/t23-,24+,26+,27-,28+,29-,30+,31-,33+,34+,36-,37+/m0/s1
• InChIKey: GSVVCMPXXVCSHW-HWKTYCCJSA-N
• XLogP: 4.76
• TPSA: 155.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.86
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 159341081) is [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(=O)N2C[C@@H]3CC[C@H]2C3)[C@@H](OC(C)=O)/C=C/[C@@H]1C.

What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is GSVVCMPXXVCSHW-HWKTYCCJSA-N. The full InChI is InChI=1S/C37H57NO10/c1-8-29(41)24(4)34-30(46-34)20-36(6,44)16-9-10-22(2)33-23(3)11-14-31(45-25(5)39)37(7,17-15-28(40)19-32(42)47-33)48-35(43)38-21-26-12-13-27(38)18-26/h9-11,14,16,23-24,26-31,33-34,40-41,44H,8,12-13,15,17-21H2,1-7H3/b14-11+,16-9+,22-10+/t23-,24+,26+,27-,28+,29-,30+,31-,33+,34+,36-,37+/m0/s1.

What are the key properties of [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate?

[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 675.86 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] (1S,4R)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 159341081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).