(1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione

C26H38O3 — CID 163023427

IUPAC(1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione
SMILESC[C@@H]1CC(=O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12
InChIInChI=1S/C26H38O3/c1-15-12-20(28)29-16-13-24(5)18-7-6-17-22(2,3)19(27)8-9-25(17)14-26(18,25)11-10-23(24,4)21(15)16/h15-18,21H,6-14H2,1-5H3/t15-,16+,17+,18+,21+,23-,24+,25-,26+/m1/s1
InChIKeyANGQYAXZJIEVNR-AISQBGLESA-N
MW398.59 g/mol
LogP5.56
Rot. Bonds

About (1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione

(1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione (PubChem CID 163023427) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione.

Molecular Properties

Compound Name(1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione
PubChem CID163023427
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione
SMILESC[C@@H]1CC(=O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12
InChIInChI=1S/C26H38O3/c1-15-12-20(28)29-16-13-24(5)18-7-6-17-22(2,3)19(27)8-9-25(17)14-26(18,25)11-10-23(24,4)21(15)16/h15-18,21H,6-14H2,1-5H3/t15-,16+,17+,18+,21+,23-,24+,25-,26+/m1/s1
InChIKeyANGQYAXZJIEVNR-AISQBGLESA-N
XLogP5.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione with MolForge

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Related Compounds

(1R,4R,5S,6R,10R,12S,13S,16S,21S)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione
CID 163023426
(1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione
CID 6711550
(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
3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione
CID 73048461
(1S,3S,12R,14S,17R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-one
CID 146158566
8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecane-6,16-dione
CID 163032288
(1S,3R,12S,15R,16R)-15-[(E,2S)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162852227
(1S,3R,8S,11S,12S,15R,16R)-15-[(E,2S,3R)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 636706
(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
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 73024218
6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enal
CID 14486853
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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione?
The IUPAC name of (1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione (CID 163023427) is (1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione.
What is the SMILES notation for (1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione?
The canonical SMILES for (1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione is C[C@@H]1CC(=O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12.
What is the InChIKey of (1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione?
The InChIKey is ANGQYAXZJIEVNR-AISQBGLESA-N. The full InChI is InChI=1S/C26H38O3/c1-15-12-20(28)29-16-13-24(5)18-7-6-17-22(2,3)19(27)8-9-25(17)14-26(18,25)11-10-23(24,4)21(15)16/h15-18,21H,6-14H2,1-5H3/t15-,16+,17+,18+,21+,23-,24+,25-,26+/m1/s1.
What are the key properties of (1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione?
(1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione has a molecular weight of 398.59 g/mol, XLogP of 5.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione is sourced from PubChem (CID 163023427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).