[(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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

C40H61ClN2O9 — CID 88905957

IUPAC[(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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
SMILESCC[C@H](OC)[C@@H](C)C1OC1C(N(CCN)Cc1ccc(Cl)cc1)C(C)(O)/C=C/C=C(\C)[C@H]1OC(=O)CC(O)CCC(C)(O)[C@@H](OC(C)=O)/C=C/C1C
InChIInChI=1S/C40H61ClN2O9/c1-9-32(49-8)27(4)36-37(52-36)38(43(22-21-42)24-29-13-15-30(41)16-14-29)40(7,48)19-10-11-25(2)35-26(3)12-17-33(50-28(5)44)39(6,47)20-18-31(45)23-34(46)51-35/h10-17,19,26-27,31-33,35-38,45,47-48H,9,18,20-24,42H2,1-8H3/b17-12+,19-10+,25-11+/t26?,27-,31?,32+,33+,35-,36?,37?,38?,39?,40?/m1/s1
InChIKeyYTRFWYRWIWJLPQ-YKJRVZQHSA-N
MW749.39 g/mol
LogP4.88
Rot. Bonds15

About [(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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

[(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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 88905957) has the molecular formula C40H61ClN2O9 and a molecular weight of 749.39 g/mol. Its IUPAC name is [(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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[(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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 CID88905957
Molecular FormulaC40H61ClN2O9
Molecular Weight749.39 g/mol
Exact Mass748.41
IUPAC Name[(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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
SMILESCC[C@H](OC)[C@@H](C)C1OC1C(N(CCN)Cc1ccc(Cl)cc1)C(C)(O)/C=C/C=C(\C)[C@H]1OC(=O)CC(O)CCC(C)(O)[C@@H](OC(C)=O)/C=C/C1C
InChIInChI=1S/C40H61ClN2O9/c1-9-32(49-8)27(4)36-37(52-36)38(43(22-21-42)24-29-13-15-30(41)16-14-29)40(7,48)19-10-11-25(2)35-26(3)12-17-33(50-28(5)44)39(6,47)20-18-31(45)23-34(46)51-35/h10-17,19,26-27,31-33,35-38,45,47-48H,9,18,20-24,42H2,1-8H3/b17-12+,19-10+,25-11+/t26?,27-,31?,32+,33+,35-,36?,37?,38?,39?,40?/m1/s1
InChIKeyYTRFWYRWIWJLPQ-YKJRVZQHSA-N
XLogP4.88
TPSA164.31 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.39
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

Analyze [(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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 [(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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 88905957) is [(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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 [(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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 [(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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)C1OC1C(N(CCN)Cc1ccc(Cl)cc1)C(C)(O)/C=C/C=C(\C)[C@H]1OC(=O)CC(O)CCC(C)(O)[C@@H](OC(C)=O)/C=C/C1C.
What is the InChIKey of [(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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 YTRFWYRWIWJLPQ-YKJRVZQHSA-N. The full InChI is InChI=1S/C40H61ClN2O9/c1-9-32(49-8)27(4)36-37(52-36)38(43(22-21-42)24-29-13-15-30(41)16-14-29)40(7,48)19-10-11-25(2)35-26(3)12-17-33(50-28(5)44)39(6,47)20-18-31(45)23-34(46)51-35/h10-17,19,26-27,31-33,35-38,45,47-48H,9,18,20-24,42H2,1-8H3/b17-12+,19-10+,25-11+/t26?,27-,31?,32+,33+,35-,36?,37?,38?,39?,40?/m1/s1.
What are the key properties of [(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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?
[(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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 749.39 g/mol, XLogP of 4.88, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4E,6S)-2-[(2E,4E)-7-[2-aminoethyl-[(4-chlorophenyl)methyl]amino]-6-hydroxy-7-[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 88905957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).