5-O-Mycarosyltylactone

C₃₀H₅₀O₈ — CID 139589081

About 5-O-Mycarosyltylactone

5-O-Mycarosyltylactone (PubChem CID 139589081) has the molecular formula C₃₀H₅₀O₈ and a molecular weight of 538.72 g/mol. Its IUPAC name is (4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: 5-O-Mycarosyltylactone
• PubChem CID: 139589081
• Molecular Formula: C₃₀H₅₀O₈
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.35
• IUPAC Name: (4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1
• InChI: InChI=1S/C30H50O8/c1-9-22-14-18(4)23(31)12-11-17(3)13-19(5)25(10-2)37-26(33)15-24(32)20(6)28(22)38-27-16-30(8,35)29(34)21(7)36-27/h11-13,18-22,24-25,27-29,32,34-35H,9-10,14-16H2,1-8H3/b12-11+,17-13+/t18-,19-,20+,21+,22+,24-,25-,27+,28-,29+,30-/m1/s1
• InChIKey: VDKUUCYALVPBEM-QCIXWMCNSA-N
• XLogP: 4.10
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-O-Mycarosyltylactone?

The IUPAC name of 5-O-Mycarosyltylactone (CID 139589081) is (4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

What is the SMILES notation for 5-O-Mycarosyltylactone?

The canonical SMILES for 5-O-Mycarosyltylactone is CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1.

What is the InChIKey of 5-O-Mycarosyltylactone?

The InChIKey is VDKUUCYALVPBEM-QCIXWMCNSA-N. The full InChI is InChI=1S/C30H50O8/c1-9-22-14-18(4)23(31)12-11-17(3)13-19(5)25(10-2)37-26(33)15-24(32)20(6)28(22)38-27-16-30(8,35)29(34)21(7)36-27/h11-13,18-22,24-25,27-29,32,34-35H,9-10,14-16H2,1-8H3/b12-11+,17-13+/t18-,19-,20+,21+,22+,24-,25-,27+,28-,29+,30-/m1/s1.

What are the key properties of 5-O-Mycarosyltylactone?

5-O-Mycarosyltylactone has a molecular weight of 538.72 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-Mycarosyltylactone is sourced from PubChem (CID 139589081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139589081 — identifiers, structure, computed properties (public domain)

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