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

C28H47FO6 — CID 100948593

IUPAC(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILESC[C@H]([C@@H](O)[C@H](O)[C@H](C)C(C)(C)F)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47FO6/c1-14(23(32)24(33)15(2)26(3,4)29)17-7-8-18-16-13-35-25(34)20-11-21(30)22(31)12-28(20,6)19(16)9-10-27(17,18)5/h14-24,30-33H,7-13H2,1-6H3/t14-,15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,27+,28+/m0/s1
InChIKeyQZHMIBICUNJBHQ-LSYAKQBXSA-N
MW498.68 g/mol
LogP3.48
Rot. Bonds5

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

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (PubChem CID 100948593) has the molecular formula C28H47FO6 and a molecular weight of 498.68 g/mol. Its IUPAC name is (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one.

Molecular Properties

Compound Name(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
PubChem CID100948593
Molecular FormulaC28H47FO6
Molecular Weight498.68 g/mol
Exact Mass498.34
IUPAC Name(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILESC[C@H]([C@@H](O)[C@H](O)[C@H](C)C(C)(C)F)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47FO6/c1-14(23(32)24(33)15(2)26(3,4)29)17-7-8-18-16-13-35-25(34)20-11-21(30)22(31)12-28(20,6)19(16)9-10-27(17,18)5/h14-24,30-33H,7-13H2,1-6H3/t14-,15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,27+,28+/m0/s1
InChIKeyQZHMIBICUNJBHQ-LSYAKQBXSA-N
XLogP3.48
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 18635280
(2R,4R,5S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-methylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 135016205
(1S,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181623
(1R,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181621
(1S,2R,4R,5S,7S,11S,12S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 57404554
(1R,2R,4R,5S,7R,11R,12S,15R,16R)-15-[(2S,3R,4S,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 53393717
(1R,2R,4S,5R,7S,11R,12S,15S,16S)-15-[(2R,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 98078312
(1S,2R,4S,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10255205
(1S,2R,4S,5R,7R,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10323491
(2R,4R,5S,7S,15R,16S)-15-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 20835641
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-6-methyl-5-(trideuteriomethyl)heptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 11329247
(1S,2R,4R,5S,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 132516443

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The IUPAC name of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (CID 100948593) is (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one.
What is the SMILES notation for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The canonical SMILES for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is C[C@H]([C@@H](O)[C@H](O)[C@H](C)C(C)(C)F)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The InChIKey is QZHMIBICUNJBHQ-LSYAKQBXSA-N. The full InChI is InChI=1S/C28H47FO6/c1-14(23(32)24(33)15(2)26(3,4)29)17-7-8-18-16-13-35-25(34)20-11-21(30)22(31)12-28(20,6)19(16)9-10-27(17,18)5/h14-24,30-33H,7-13H2,1-6H3/t14-,15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,27+,28+/m0/s1.
What are the key properties of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one has a molecular weight of 498.68 g/mol, XLogP of 3.48, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-6-fluoro-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is sourced from PubChem (CID 100948593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).