(1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione

C25H38O4 — CID 44634640

IUPAC(1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione
SMILESC/C1=C/C[C@]2(C)C(=O)C(=O)C([C@H](C)CO)[C@H]2C/C=C(/C)[C@@H](O)CC/C(C)=C\CC1
InChIInChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-22,26-27H,6,8-9,11-12,14-15H2,1-5H3/b16-7-,17-13-,18-10-/t19-,20-,21+,22?,25+/m1/s1
InChIKeyXBSTUYCTUIAGDT-XFBQYOLXSA-N
MW402.58 g/mol
LogP4.56
Rot. Bonds2

About (1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione

(1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione (PubChem CID 44634640) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione.

Molecular Properties

Compound Name(1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione
PubChem CID44634640
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione
SMILESC/C1=C/C[C@]2(C)C(=O)C(=O)C([C@H](C)CO)[C@H]2C/C=C(/C)[C@@H](O)CC/C(C)=C\CC1
InChIInChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-22,26-27H,6,8-9,11-12,14-15H2,1-5H3/b16-7-,17-13-,18-10-/t19-,20-,21+,22?,25+/m1/s1
InChIKeyXBSTUYCTUIAGDT-XFBQYOLXSA-N
XLogP4.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione?
The IUPAC name of (1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione (CID 44634640) is (1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione.
What is the SMILES notation for (1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione?
The canonical SMILES for (1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione is C/C1=C/C[C@]2(C)C(=O)C(=O)C([C@H](C)CO)[C@H]2C/C=C(/C)[C@@H](O)CC/C(C)=C\CC1.
What is the InChIKey of (1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione?
The InChIKey is XBSTUYCTUIAGDT-XFBQYOLXSA-N. The full InChI is InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-22,26-27H,6,8-9,11-12,14-15H2,1-5H3/b16-7-,17-13-,18-10-/t19-,20-,21+,22?,25+/m1/s1.
What are the key properties of (1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione?
(1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione has a molecular weight of 402.58 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,5S,8Z,12Z,15S)-5-hydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-16,17-dione is sourced from PubChem (CID 44634640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).