15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

C28H42O9 — CID 14605176

IUPAC15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
SMILESCC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)CC(=O)C5(C)C3CCC21C
InChIInChI=1S/C28H42O9/c1-23-9-8-15-13(10-19-28(37-19)21(31)16(29)11-18(30)25(15,28)3)14(23)6-7-17(23)26(4,34)20-12-24(2,33)27(5,35)22(32)36-20/h13-17,19-21,29,31,33-35H,6-12H2,1-5H3
InChIKeyOREAQOXKZSQPCV-UHFFFAOYSA-N
MW522.64 g/mol
LogP0.86
Rot. Bonds2

About 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one (PubChem CID 14605176) has the molecular formula C28H42O9 and a molecular weight of 522.64 g/mol. Its IUPAC name is 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one.

Molecular Properties

Compound Name15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
PubChem CID14605176
Molecular FormulaC28H42O9
Molecular Weight522.64 g/mol
Exact Mass522.28
IUPAC Name15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
SMILESCC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)CC(=O)C5(C)C3CCC21C
InChIInChI=1S/C28H42O9/c1-23-9-8-15-13(10-19-28(37-19)21(31)16(29)11-18(30)25(15,28)3)14(23)6-7-17(23)26(4,34)20-12-24(2,33)27(5,35)22(32)36-20/h13-17,19-21,29,31,33-35H,6-12H2,1-5H3
InChIKeyOREAQOXKZSQPCV-UHFFFAOYSA-N
XLogP0.86
TPSA157.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one with MolForge

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Related Compounds

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[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?
The IUPAC name of 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one (CID 14605176) is 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one.
What is the SMILES notation for 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?
The canonical SMILES for 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one is CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)CC(=O)C5(C)C3CCC21C.
What is the InChIKey of 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?
The InChIKey is OREAQOXKZSQPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O9/c1-23-9-8-15-13(10-19-28(37-19)21(31)16(29)11-18(30)25(15,28)3)14(23)6-7-17(23)26(4,34)20-12-24(2,33)27(5,35)22(32)36-20/h13-17,19-21,29,31,33-35H,6-12H2,1-5H3.
What are the key properties of 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?
15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one has a molecular weight of 522.64 g/mol, XLogP of 0.86, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one is sourced from PubChem (CID 14605176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).