[2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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 75184516

IUPAC[2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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
SMILESCCC(OC)C(C)C1OC1C(N(C)Cc1ccc(Cl)cc1)C(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)C=CC1C
InChIInChI=1S/C39H58ClNO9/c1-10-31(47-9)26(4)35-36(50-35)37(41(8)23-28-14-16-29(40)17-15-28)39(7,46)20-11-12-24(2)34-25(3)13-18-32(48-27(5)42)38(6,45)21-19-30(43)22-33(44)49-34/h11-18,20,25-26,30-32,34-37,43,45-46H,10,19,21-23H2,1-9H3
InChIKeyLHQKILOYNFNOGY-UHFFFAOYSA-N
MW720.34 g/mol
LogP5.55
Rot. Bonds13

About [2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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

[2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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 75184516) has the molecular formula C39H58ClNO9 and a molecular weight of 720.34 g/mol. Its IUPAC name is [2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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[2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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 CID75184516
Molecular FormulaC39H58ClNO9
Molecular Weight720.34 g/mol
Exact Mass719.38
IUPAC Name[2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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
SMILESCCC(OC)C(C)C1OC1C(N(C)Cc1ccc(Cl)cc1)C(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)C=CC1C
InChIInChI=1S/C39H58ClNO9/c1-10-31(47-9)26(4)35-36(50-35)37(41(8)23-28-14-16-29(40)17-15-28)39(7,46)20-11-12-24(2)34-25(3)13-18-32(48-27(5)42)38(6,45)21-19-30(43)22-33(44)49-34/h11-18,20,25-26,30-32,34-37,43,45-46H,10,19,21-23H2,1-9H3
InChIKeyLHQKILOYNFNOGY-UHFFFAOYSA-N
XLogP5.55
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.34
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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 [2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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 75184516) is [2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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 [2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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 [2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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 CCC(OC)C(C)C1OC1C(N(C)Cc1ccc(Cl)cc1)C(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)C=CC1C.
What is the InChIKey of [2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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 LHQKILOYNFNOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58ClNO9/c1-10-31(47-9)26(4)35-36(50-35)37(41(8)23-28-14-16-29(40)17-15-28)39(7,46)20-11-12-24(2)34-25(3)13-18-32(48-27(5)42)38(6,45)21-19-30(43)22-33(44)49-34/h11-18,20,25-26,30-32,34-37,43,45-46H,10,19,21-23H2,1-9H3.
What are the key properties of [2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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?
[2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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 5.55, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[(4-chlorophenyl)methyl-methylamino]-6-hydroxy-7-[3-(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 75184516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).