[(2S,4E,6S)-2-[(2E,4E)-7-(cycloheptylmethylamino)-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

C39H65NO9 — CID 88905930

IUPAC[(2S,4E,6S)-2-[(2E,4E)-7-(cycloheptylmethylamino)-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(NCC1CCCCCC1)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/C39H65NO9/c1-9-31(46-8)27(4)35-36(49-35)37(40-24-29-16-12-10-11-13-17-29)39(7,45)21-14-15-25(2)34-26(3)18-19-32(47-28(5)41)38(6,44)22-20-30(42)23-33(43)48-34/h14-15,18-19,21,26-27,29-32,34-37,40,42,44-45H,9-13,16-17,20,22-24H2,1-8H3/b19-18+,21-14+,25-15+/t26?,27-,30?,31+,32+,34-,35?,36?,37?,38?,39?/m1/s1
InChIKeyBHSVYCBAIPNNLP-VRVDTVLHSA-N
MW691.95 g/mol
LogP5.33
Rot. Bonds13

About [(2S,4E,6S)-2-[(2E,4E)-7-(cycloheptylmethylamino)-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-(cycloheptylmethylamino)-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 88905930) has the molecular formula C39H65NO9 and a molecular weight of 691.95 g/mol. Its IUPAC name is [(2S,4E,6S)-2-[(2E,4E)-7-(cycloheptylmethylamino)-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-(cycloheptylmethylamino)-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 CID88905930
Molecular FormulaC39H65NO9
Molecular Weight691.95 g/mol
Exact Mass691.47
IUPAC Name[(2S,4E,6S)-2-[(2E,4E)-7-(cycloheptylmethylamino)-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(NCC1CCCCCC1)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/C39H65NO9/c1-9-31(46-8)27(4)35-36(49-35)37(40-24-29-16-12-10-11-13-17-29)39(7,45)21-14-15-25(2)34-26(3)18-19-32(47-28(5)41)38(6,44)22-20-30(42)23-33(43)48-34/h14-15,18-19,21,26-27,29-32,34-37,40,42,44-45H,9-13,16-17,20,22-24H2,1-8H3/b19-18+,21-14+,25-15+/t26?,27-,30?,31+,32+,34-,35?,36?,37?,38?,39?/m1/s1
InChIKeyBHSVYCBAIPNNLP-VRVDTVLHSA-N
XLogP5.33
TPSA147.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.95
LogP ≤ 55.33
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,4E,6S)-2-[(2E,4E)-7-(cycloheptylmethylamino)-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-(cycloheptylmethylamino)-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-(cycloheptylmethylamino)-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 88905930) is [(2S,4E,6S)-2-[(2E,4E)-7-(cycloheptylmethylamino)-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-(cycloheptylmethylamino)-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-(cycloheptylmethylamino)-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(NCC1CCCCCC1)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-(cycloheptylmethylamino)-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 BHSVYCBAIPNNLP-VRVDTVLHSA-N. The full InChI is InChI=1S/C39H65NO9/c1-9-31(46-8)27(4)35-36(49-35)37(40-24-29-16-12-10-11-13-17-29)39(7,45)21-14-15-25(2)34-26(3)18-19-32(47-28(5)41)38(6,44)22-20-30(42)23-33(43)48-34/h14-15,18-19,21,26-27,29-32,34-37,40,42,44-45H,9-13,16-17,20,22-24H2,1-8H3/b19-18+,21-14+,25-15+/t26?,27-,30?,31+,32+,34-,35?,36?,37?,38?,39?/m1/s1.
What are the key properties of [(2S,4E,6S)-2-[(2E,4E)-7-(cycloheptylmethylamino)-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-(cycloheptylmethylamino)-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 691.95 g/mol, XLogP of 5.33, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4E,6S)-2-[(2E,4E)-7-(cycloheptylmethylamino)-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 88905930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).