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

C28H46O6 — CID 15864007

IUPAC(1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILESCC(C)[C@H](C)C(=O)[C@H](O)[C@@H](C)[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/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-23,25,29-30,32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22+,23-,25+,27+,28+/m0/s1
InChIKeyIYINBIPRHKIWSU-BQGUEADTSA-N
MW478.67 g/mol
LogP3.60
Rot. Bonds5

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

(1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (PubChem CID 15864007) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is (1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one.

Molecular Properties

Compound Name(1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
PubChem CID15864007
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name(1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILESCC(C)[C@H](C)C(=O)[C@H](O)[C@@H](C)[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/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-23,25,29-30,32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22+,23-,25+,27+,28+/m0/s1
InChIKeyIYINBIPRHKIWSU-BQGUEADTSA-N
XLogP3.60
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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
(2R,4R,5S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-5-propan-2-ylhept-5-en-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 91366175
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The IUPAC name of (1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (CID 15864007) is (1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one.
What is the SMILES notation for (1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The canonical SMILES for (1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is CC(C)[C@H](C)C(=O)[C@H](O)[C@@H](C)[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,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
The InChIKey is IYINBIPRHKIWSU-BQGUEADTSA-N. The full InChI is InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-23,25,29-30,32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22+,23-,25+,27+,28+/m0/s1.
What are the key properties of (1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?
(1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one has a molecular weight of 478.67 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is sourced from PubChem (CID 15864007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).