3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one

C23H32O6 — CID 101321342

IUPAC3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](O)C[C@@H]1C[C@@H]1O[C@]13[C@@H]2C[C@@H](O)[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@@]13O
InChIInChI=1S/C23H32O6/c1-20-5-3-14(24)8-13(20)9-18-23(29-18)16(20)10-17(25)21(2)15(4-6-22(21,23)27)12-7-19(26)28-11-12/h7,13-18,24-25,27H,3-6,8-11H2,1-2H3/t13-,14+,15-,16-,17-,18+,20+,21+,22-,23-/m1/s1
InChIKeyQTOGAWMQLUDPQK-MVDTUPGRSA-N
MW404.50 g/mol
LogP1.71
Rot. Bonds1

About 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one

3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one (PubChem CID 101321342) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
PubChem CID101321342
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](O)C[C@@H]1C[C@@H]1O[C@]13[C@@H]2C[C@@H](O)[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@@]13O
InChIInChI=1S/C23H32O6/c1-20-5-3-14(24)8-13(20)9-18-23(29-18)16(20)10-17(25)21(2)15(4-6-22(21,23)27)12-7-19(26)28-11-12/h7,13-18,24-25,27H,3-6,8-11H2,1-2H3/t13-,14+,15-,16-,17-,18+,20+,21+,22-,23-/m1/s1
InChIKeyQTOGAWMQLUDPQK-MVDTUPGRSA-N
XLogP1.71
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one 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 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one?
The IUPAC name of 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one (CID 101321342) is 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one is C[C@]12CC[C@H](O)C[C@@H]1C[C@@H]1O[C@]13[C@@H]2C[C@@H](O)[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@@]13O.
What is the InChIKey of 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one?
The InChIKey is QTOGAWMQLUDPQK-MVDTUPGRSA-N. The full InChI is InChI=1S/C23H32O6/c1-20-5-3-14(24)8-13(20)9-18-23(29-18)16(20)10-17(25)21(2)15(4-6-22(21,23)27)12-7-19(26)28-11-12/h7,13-18,24-25,27H,3-6,8-11H2,1-2H3/t13-,14+,15-,16-,17-,18+,20+,21+,22-,23-/m1/s1.
What are the key properties of 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one?
3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one has a molecular weight of 404.50 g/mol, XLogP of 1.71, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one is sourced from PubChem (CID 101321342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).