[(2S,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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

C42H65NO9 — CID 123663592

IUPAC[(2S,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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)C1O[C@@H]1C(NCc1ccc(C(C)(C)C)cc1)C(C)(O)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C42H65NO9/c1-12-33(49-11)28(4)37-38(52-37)39(43-25-30-16-18-31(19-17-30)40(6,7)8)42(10,48)22-13-14-26(2)36-27(3)15-20-34(50-29(5)44)41(9,47)23-21-32(45)24-35(46)51-36/h13-20,22,27-28,32-34,36-39,43,45,47-48H,12,21,23-25H2,1-11H3/t27-,28+,32+,33-,34-,36+,37?,38-,39?,41+,42?/m0/s1
InChIKeyNHGPDSAOAPBWKQ-CZUFVEAMSA-N
MW727.98 g/mol
LogP5.86
Rot. Bonds13

About [(2S,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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 123663592) has the molecular formula C42H65NO9 and a molecular weight of 727.98 g/mol. Its IUPAC name is [(2S,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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 CID123663592
Molecular FormulaC42H65NO9
Molecular Weight727.98 g/mol
Exact Mass727.47
IUPAC Name[(2S,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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)C1O[C@@H]1C(NCc1ccc(C(C)(C)C)cc1)C(C)(O)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C42H65NO9/c1-12-33(49-11)28(4)37-38(52-37)39(43-25-30-16-18-31(19-17-30)40(6,7)8)42(10,48)22-13-14-26(2)36-27(3)15-20-34(50-29(5)44)41(9,47)23-21-32(45)24-35(46)51-36/h13-20,22,27-28,32-34,36-39,43,45,47-48H,12,21,23-25H2,1-11H3/t27-,28+,32+,33-,34-,36+,37?,38-,39?,41+,42?/m0/s1
InChIKeyNHGPDSAOAPBWKQ-CZUFVEAMSA-N
XLogP5.86
TPSA147.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.98
LogP ≤ 55.86
H-Bond Donors ≤ 54
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'}

Analyze [(2S,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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 123663592) is [(2S,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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)C1O[C@@H]1C(NCc1ccc(C(C)(C)C)cc1)C(C)(O)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C.
What is the InChIKey of [(2S,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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 NHGPDSAOAPBWKQ-CZUFVEAMSA-N. The full InChI is InChI=1S/C42H65NO9/c1-12-33(49-11)28(4)37-38(52-37)39(43-25-30-16-18-31(19-17-30)40(6,7)8)42(10,48)22-13-14-26(2)36-27(3)15-20-34(50-29(5)44)41(9,47)23-21-32(45)24-35(46)51-36/h13-20,22,27-28,32-34,36-39,43,45,47-48H,12,21,23-25H2,1-11H3/t27-,28+,32+,33-,34-,36+,37?,38-,39?,41+,42?/m0/s1.
What are the key properties of [(2S,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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 727.98 g/mol, XLogP of 5.86, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S,7R,10R)-2-[7-[(4-tert-butylphenyl)methylamino]-6-hydroxy-7-[(2R)-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 123663592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).