(1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one

C31H48O3 — CID 24896937

IUPAC(1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one
SMILESCC1(C)O[C@@H]2C[C@H]1CC[C@@H]2[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)C(=O)C[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C31H48O3/c1-26(2)23-9-10-24-29(6)12-11-20(19-8-7-18-15-22(19)34-27(18,3)4)28(29,5)13-14-30(24)17-31(23,30)16-21(32)25(26)33/h18-20,22-25,33H,7-17H2,1-6H3/t18-,19-,20-,22-,23+,24+,25+,28-,29+,30+,31-/m1/s1
InChIKeyYLLSLJJPDKOBCA-BUMLAIKVSA-N
MW468.72 g/mol
LogP6.56
Rot. Bonds1

About (1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one

(1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one (PubChem CID 24896937) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is (1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one.

Molecular Properties

Compound Name(1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one
PubChem CID24896937
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name(1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one
SMILESCC1(C)O[C@@H]2C[C@H]1CC[C@@H]2[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)C(=O)C[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C31H48O3/c1-26(2)23-9-10-24-29(6)12-11-20(19-8-7-18-15-22(19)34-27(18,3)4)28(29,5)13-14-30(24)17-31(23,30)16-21(32)25(26)33/h18-20,22-25,33H,7-17H2,1-6H3/t18-,19-,20-,22-,23+,24+,25+,28-,29+,30+,31-/m1/s1
InChIKeyYLLSLJJPDKOBCA-BUMLAIKVSA-N
XLogP6.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one with MolForge

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Related Compounds

15-(7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one
CID 74348235
(1S,3R,8R,11S,12S,15R,16R)-15-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 122179258
(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162867176
(1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
CID 52921485
[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 76764670
(4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one
CID 163055360
15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
CID 72678741
15-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162943561
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(1S)-1-[(2R,4S)-4-acetyloxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 10650169
(1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162883439
(1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one
CID 162905182
methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate
CID 58231610

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one?
The IUPAC name of (1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one (CID 24896937) is (1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one.
What is the SMILES notation for (1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one?
The canonical SMILES for (1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one is CC1(C)O[C@@H]2C[C@H]1CC[C@@H]2[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)C(=O)C[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one?
The InChIKey is YLLSLJJPDKOBCA-BUMLAIKVSA-N. The full InChI is InChI=1S/C31H48O3/c1-26(2)23-9-10-24-29(6)12-11-20(19-8-7-18-15-22(19)34-27(18,3)4)28(29,5)13-14-30(24)17-31(23,30)16-21(32)25(26)33/h18-20,22-25,33H,7-17H2,1-6H3/t18-,19-,20-,22-,23+,24+,25+,28-,29+,30+,31-/m1/s1.
What are the key properties of (1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one?
(1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one has a molecular weight of 468.72 g/mol, XLogP of 6.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one is sourced from PubChem (CID 24896937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).