(1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one

C29H49FO4 — CID 56662868

IUPAC(1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILESCC[C@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H49FO4/c1-7-19(16(2)3)26(32)25(31)17(4)21-8-9-22-20-15-34-27(33)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-26,31-32H,7-15H2,1-6H3/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26-,28+,29+/m0/s1
InChIKeyGPUJJKZVXQSUTH-IDNJVEFASA-N
MW480.71 g/mol
LogP5.79
Rot. Bonds6

About (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one

(1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (PubChem CID 56662868) has the molecular formula C29H49FO4 and a molecular weight of 480.71 g/mol. Its IUPAC name is (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one.

Molecular Properties

Compound Name(1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
PubChem CID56662868
Molecular FormulaC29H49FO4
Molecular Weight480.71 g/mol
Exact Mass480.36
IUPAC Name(1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILESCC[C@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H49FO4/c1-7-19(16(2)3)26(32)25(31)17(4)21-8-9-22-20-15-34-27(33)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-26,31-32H,7-15H2,1-6H3/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26-,28+,29+/m0/s1
InChIKeyGPUJJKZVXQSUTH-IDNJVEFASA-N
XLogP5.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The IUPAC name of (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (CID 56662868) is (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one.
What is the SMILES notation for (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The canonical SMILES for (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is CC[C@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The InChIKey is GPUJJKZVXQSUTH-IDNJVEFASA-N. The full InChI is InChI=1S/C29H49FO4/c1-7-19(16(2)3)26(32)25(31)17(4)21-8-9-22-20-15-34-27(33)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-26,31-32H,7-15H2,1-6H3/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26-,28+,29+/m0/s1.
What are the key properties of (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
(1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one has a molecular weight of 480.71 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is sourced from PubChem (CID 56662868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).