(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

C30H50O8 — CID 139589081

IUPAC(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
SMILESCC[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
InChIInChI=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
InChIKeyVDKUUCYALVPBEM-QCIXWMCNSA-N
MW538.72 g/mol
LogP4.10
Rot. Bonds4

About (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

(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 (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(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
PubChem CID139589081
Molecular FormulaC30H50O8
Molecular Weight538.72 g/mol
Exact Mass538.35
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
SMILESCC[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
InChIInChI=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
InChIKeyVDKUUCYALVPBEM-QCIXWMCNSA-N
XLogP4.10
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (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 (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?
The canonical SMILES for (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 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 (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?
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 (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?
(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 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 (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 is sourced from PubChem (CID 139589081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).