[(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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

C39H58ClNO9 — CID 123277571

About [(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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

[(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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 (PubChem CID 123277571) has the molecular formula C39H58ClNO9 and a molecular weight of 720.34 g/mol. Its IUPAC name is [(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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.

Molecular Properties

• Compound Name: [(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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
• PubChem CID: 123277571
• Molecular Formula: C39H58ClNO9
• Molecular Weight: 720.34 g/mol
• Exact Mass: 719.38
• IUPAC Name: [(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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
• SMILES: CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(N[C@@H](C)c1ccc(Cl)cc1)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/C39H58ClNO9/c1-10-31(47-9)25(4)35-36(50-35)37(41-26(5)28-14-16-29(40)17-15-28)39(8,46)20-11-12-23(2)34-24(3)13-18-32(48-27(6)42)38(7,45)21-19-30(43)22-33(44)49-34/h11-18,20,24-26,30-32,34-37,41,43,45-46H,10,19,21-22H2,1-9H3/t24-,25+,26-,30+,31-,32-,34?,35+,36-,37?,38+,39?/m0/s1
• InChIKey: KNHVVCBHWDQNCH-YZGJQKNYSA-N
• XLogP: 5.77
• TPSA: 147.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.34
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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?

The IUPAC name of [(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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 (CID 123277571) is [(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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.

What is the SMILES notation for [(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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?

The canonical SMILES for [(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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 is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(N[C@@H](C)c1ccc(Cl)cc1)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)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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?

The InChIKey is KNHVVCBHWDQNCH-YZGJQKNYSA-N. The full InChI is InChI=1S/C39H58ClNO9/c1-10-31(47-9)25(4)35-36(50-35)37(41-26(5)28-14-16-29(40)17-15-28)39(8,46)20-11-12-23(2)34-24(3)13-18-32(48-27(6)42)38(7,45)21-19-30(43)22-33(44)49-34/h11-18,20,24-26,30-32,34-37,41,43,45-46H,10,19,21-22H2,1-9H3/t24-,25+,26-,30+,31-,32-,34?,35+,36-,37?,38+,39?/m0/s1.

What are the key properties of [(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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?

[(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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 has a molecular weight of 720.34 g/mol, XLogP of 5.77, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,7R,10R)-2-[7-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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 is sourced from PubChem (CID 123277571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).