[(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate

C24H30O9 — CID 10863519

IUPAC[(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate
SMILESCC(=O)Oc1c(O)c(CC(C)O)c(O)c2c1[C@@]1(C)C[C@@H](OC(C)=O)CC(C)(C)C1=C(O)C2=O
InChIInChI=1S/C24H30O9/c1-10(25)7-14-17(28)15-16(21(18(14)29)33-12(3)27)24(6)9-13(32-11(2)26)8-23(4,5)22(24)20(31)19(15)30/h10,13,25,28-29,31H,7-9H2,1-6H3/t10?,13-,24+/m0/s1
InChIKeyZLPMIHAVSWBSMF-DJFZVPLDSA-N
MW462.50 g/mol
LogP2.96
Rot. Bonds4

About [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate

[(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate (PubChem CID 10863519) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate
PubChem CID10863519
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name[(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate
SMILESCC(=O)Oc1c(O)c(CC(C)O)c(O)c2c1[C@@]1(C)C[C@@H](OC(C)=O)CC(C)(C)C1=C(O)C2=O
InChIInChI=1S/C24H30O9/c1-10(25)7-14-17(28)15-16(21(18(14)29)33-12(3)27)24(6)9-13(32-11(2)26)8-23(4,5)22(24)20(31)19(15)30/h10,13,25,28-29,31H,7-9H2,1-6H3/t10?,13-,24+/m0/s1
InChIKeyZLPMIHAVSWBSMF-DJFZVPLDSA-N
XLogP2.96
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate?
The IUPAC name of [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate (CID 10863519) is [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate is CC(=O)Oc1c(O)c(CC(C)O)c(O)c2c1[C@@]1(C)C[C@@H](OC(C)=O)CC(C)(C)C1=C(O)C2=O.
What is the InChIKey of [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate?
The InChIKey is ZLPMIHAVSWBSMF-DJFZVPLDSA-N. The full InChI is InChI=1S/C24H30O9/c1-10(25)7-14-17(28)15-16(21(18(14)29)33-12(3)27)24(6)9-13(32-11(2)26)8-23(4,5)22(24)20(31)19(15)30/h10,13,25,28-29,31H,7-9H2,1-6H3/t10?,13-,24+/m0/s1.
What are the key properties of [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate?
[(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate has a molecular weight of 462.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate is sourced from PubChem (CID 10863519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).