[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C40H58N2O9 — CID 46243850

IUPAC[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-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(NCc1ccc2[nH]ccc2c1)C(C)(O)/C=C/C=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/C40H58N2O9/c1-9-32(48-8)26(4)36-37(51-36)38(42-23-28-13-14-31-29(21-28)17-20-41-31)40(7,47)18-10-11-24(2)35-25(3)12-15-33(49-27(5)43)39(6,46)19-16-30(44)22-34(45)50-35/h10-15,17-18,20-21,25-26,30,32-33,35-38,41-42,44,46-47H,9,16,19,22-23H2,1-8H3/b15-12+,18-10+,24-11+/t25-,26+,30+,32-,33-,35+,36+,37-,38?,39+,40?/m0/s1
InChIKeyBNSTXYBUVSSWHG-GGMGUDMHSA-N
MW710.91 g/mol
LogP5.04
Rot. Bonds13

About [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 46243850) has the molecular formula C40H58N2O9 and a molecular weight of 710.91 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID46243850
Molecular FormulaC40H58N2O9
Molecular Weight710.91 g/mol
Exact Mass710.41
IUPAC Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-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(NCc1ccc2[nH]ccc2c1)C(C)(O)/C=C/C=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/C40H58N2O9/c1-9-32(48-8)26(4)36-37(51-36)38(42-23-28-13-14-31-29(21-28)17-20-41-31)40(7,47)18-10-11-24(2)35-25(3)12-15-33(49-27(5)43)39(6,46)19-16-30(44)22-34(45)50-35/h10-15,17-18,20-21,25-26,30,32-33,35-38,41-42,44,46-47H,9,16,19,22-23H2,1-8H3/b15-12+,18-10+,24-11+/t25-,26+,30+,32-,33-,35+,36+,37-,38?,39+,40?/m0/s1
InChIKeyBNSTXYBUVSSWHG-GGMGUDMHSA-N
XLogP5.04
TPSA162.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.91
LogP ≤ 55.04
H-Bond Donors ≤ 55
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,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-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,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 46243850) is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-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(NCc1ccc2[nH]ccc2c1)C(C)(O)/C=C/C=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,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is BNSTXYBUVSSWHG-GGMGUDMHSA-N. The full InChI is InChI=1S/C40H58N2O9/c1-9-32(48-8)26(4)36-37(51-36)38(42-23-28-13-14-31-29(21-28)17-20-41-31)40(7,47)18-10-11-24(2)35-25(3)12-15-33(49-27(5)43)39(6,46)19-16-30(44)22-34(45)50-35/h10-15,17-18,20-21,25-26,30,32-33,35-38,41-42,44,46-47H,9,16,19,22-23H2,1-8H3/b15-12+,18-10+,24-11+/t25-,26+,30+,32-,33-,35+,36+,37-,38?,39+,40?/m0/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 710.91 g/mol, XLogP of 5.04, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-(1H-indol-5-ylmethylamino)-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 46243850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).