(1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one

C22H28O5 — CID 18719675

IUPAC(1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C5=C(O5)[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H28O5/c1-11-8-15-13-5-4-12-9-16(24)18-19(27-18)21(12,3)14(13)6-7-20(15,2)22(11,26)17(25)10-23/h9,11,13-15,23,26H,4-8,10H2,1-3H3/t11-,13-,14+,15+,20+,21+,22+/m1/s1
InChIKeyXPOOKWITUXHOGN-NBNARJLBSA-N
MW372.46 g/mol
LogP2.52
Rot. Bonds2

About (1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one

(1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one (PubChem CID 18719675) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one.

Molecular Properties

Compound Name(1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
PubChem CID18719675
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C5=C(O5)[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H28O5/c1-11-8-15-13-5-4-12-9-16(24)18-19(27-18)21(12,3)14(13)6-7-20(15,2)22(11,26)17(25)10-23/h9,11,13-15,23,26H,4-8,10H2,1-3H3/t11-,13-,14+,15+,20+,21+,22+/m1/s1
InChIKeyXPOOKWITUXHOGN-NBNARJLBSA-N
XLogP2.52
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22821923
(8S,9S,10R,13S,14S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18601895
2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid
CID 70235412
(8S,9S,10R,13S,14S,16S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 94029849
(8R,9S,10R,13S,14S,16R,17R)-6,6-difluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 154278585
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
1-[(3S,8R,9S,10R,13S,14S,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 165353238
[(8S,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] propanoate
CID 70235671
1-[(3R,5R,8R,9S,10S,13R,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 124897470
4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 15030684
(1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
CID 90831176
(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22814328

Frequently Asked Questions

What is the IUPAC name of (1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one?
The IUPAC name of (1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one (CID 18719675) is (1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one.
What is the SMILES notation for (1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one?
The canonical SMILES for (1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C5=C(O5)[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of (1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one?
The InChIKey is XPOOKWITUXHOGN-NBNARJLBSA-N. The full InChI is InChI=1S/C22H28O5/c1-11-8-15-13-5-4-12-9-16(24)18-19(27-18)21(12,3)14(13)6-7-20(15,2)22(11,26)17(25)10-23/h9,11,13-15,23,26H,4-8,10H2,1-3H3/t11-,13-,14+,15+,20+,21+,22+/m1/s1.
What are the key properties of (1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one?
(1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one has a molecular weight of 372.46 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,11S,12S,14R,15R,16S)-15-hydroxy-15-(2-hydroxyacetyl)-2,14,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one is sourced from PubChem (CID 18719675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).