[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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

C37H61NO9 — CID 58447076

IUPAC[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NC1CCCCC1)C(C)(O)/C=C/C=C(\C)C1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C37H61NO9/c1-9-29(44-8)25(4)33-34(47-33)35(38-27-15-11-10-12-16-27)37(7,43)20-13-14-23(2)32-24(3)17-18-30(45-26(5)39)36(6,42)21-19-28(40)22-31(41)46-32/h13-14,17-18,20,24-25,27-30,32-35,38,40,42-43H,9-12,15-16,19,21-22H2,1-8H3/b18-17+,20-13+,23-14+/t24-,25+,28+,29-,30-,32?,33+,34-,35?,36+,37?/m0/s1
InChIKeyQDMBLLNSEHXQAS-MZDLIAHBSA-N
MW663.89 g/mol
LogP4.69
Rot. Bonds12

About [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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 58447076) has the molecular formula C37H61NO9 and a molecular weight of 663.89 g/mol. Its IUPAC name is [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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 CID58447076
Molecular FormulaC37H61NO9
Molecular Weight663.89 g/mol
Exact Mass663.43
IUPAC Name[(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1C(NC1CCCCC1)C(C)(O)/C=C/C=C(\C)C1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C37H61NO9/c1-9-29(44-8)25(4)33-34(47-33)35(38-27-15-11-10-12-16-27)37(7,43)20-13-14-23(2)32-24(3)17-18-30(45-26(5)39)36(6,42)21-19-28(40)22-31(41)46-32/h13-14,17-18,20,24-25,27-30,32-35,38,40,42-43H,9-12,15-16,19,21-22H2,1-8H3/b18-17+,20-13+,23-14+/t24-,25+,28+,29-,30-,32?,33+,34-,35?,36+,37?/m0/s1
InChIKeyQDMBLLNSEHXQAS-MZDLIAHBSA-N
XLogP4.69
TPSA147.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.89
LogP ≤ 54.69
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 [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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 58447076) is [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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(NC1CCCCC1)C(C)(O)/C=C/C=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,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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 QDMBLLNSEHXQAS-MZDLIAHBSA-N. The full InChI is InChI=1S/C37H61NO9/c1-9-29(44-8)25(4)33-34(47-33)35(38-27-15-11-10-12-16-27)37(7,43)20-13-14-23(2)32-24(3)17-18-30(45-26(5)39)36(6,42)21-19-28(40)22-31(41)46-32/h13-14,17-18,20,24-25,27-30,32-35,38,40,42-43H,9-12,15-16,19,21-22H2,1-8H3/b18-17+,20-13+,23-14+/t24-,25+,28+,29-,30-,32?,33+,34-,35?,36+,37?/m0/s1.
What are the key properties of [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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 663.89 g/mol, XLogP of 4.69, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6S,7R,10R)-2-[(2E,4E)-7-(cyclohexylamino)-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 58447076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).