[(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate

C38H44O9 — CID 177472950

IUPAC[(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate
SMILESCC(=O)O[C@H]1/C(C)=C\CC[C@]2(C)O[C@H]2C(OC(=O)Cc2ccccc2)[C@@]2(C)CC(=O)C3(OC3(C)C)C2C1OC(=O)Cc1ccccc1
InChIInChI=1S/C38H44O9/c1-23-14-13-19-37(6)34(46-37)33(45-29(42)21-26-17-11-8-12-18-26)36(5)22-27(40)38(35(3,4)47-38)32(36)31(30(23)43-24(2)39)44-28(41)20-25-15-9-7-10-16-25/h7-12,14-18,30-34H,13,19-22H2,1-6H3/b23-14-/t30-,31?,32?,33?,34-,36-,37-,38?/m0/s1
InChIKeyYQIKIFKYBNNWDB-GEBLLANXSA-N
MW644.76 g/mol
LogP5.27
Rot. Bonds7

About [(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate

[(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate (PubChem CID 177472950) has the molecular formula C38H44O9 and a molecular weight of 644.76 g/mol. Its IUPAC name is [(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate
PubChem CID177472950
Molecular FormulaC38H44O9
Molecular Weight644.76 g/mol
Exact Mass644.30
IUPAC Name[(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate
SMILESCC(=O)O[C@H]1/C(C)=C\CC[C@]2(C)O[C@H]2C(OC(=O)Cc2ccccc2)[C@@]2(C)CC(=O)C3(OC3(C)C)C2C1OC(=O)Cc1ccccc1
InChIInChI=1S/C38H44O9/c1-23-14-13-19-37(6)34(46-37)33(45-29(42)21-26-17-11-8-12-18-26)36(5)22-27(40)38(35(3,4)47-38)32(36)31(30(23)43-24(2)39)44-28(41)20-25-15-9-7-10-16-25/h7-12,14-18,30-34H,13,19-22H2,1-6H3/b23-14-/t30-,31?,32?,33?,34-,36-,37-,38?/m0/s1
InChIKeyYQIKIFKYBNNWDB-GEBLLANXSA-N
XLogP5.27
TPSA121.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate with MolForge

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Related Compounds

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[(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate?
The IUPAC name of [(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate (CID 177472950) is [(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate.
What is the SMILES notation for [(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate?
The canonical SMILES for [(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate is CC(=O)O[C@H]1/C(C)=C\CC[C@]2(C)O[C@H]2C(OC(=O)Cc2ccccc2)[C@@]2(C)CC(=O)C3(OC3(C)C)C2C1OC(=O)Cc1ccccc1.
What is the InChIKey of [(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate?
The InChIKey is YQIKIFKYBNNWDB-GEBLLANXSA-N. The full InChI is InChI=1S/C38H44O9/c1-23-14-13-19-37(6)34(46-37)33(45-29(42)21-26-17-11-8-12-18-26)36(5)22-27(40)38(35(3,4)47-38)32(36)31(30(23)43-24(2)39)44-28(41)20-25-15-9-7-10-16-25/h7-12,14-18,30-34H,13,19-22H2,1-6H3/b23-14-/t30-,31?,32?,33?,34-,36-,37-,38?/m0/s1.
What are the key properties of [(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate?
[(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate has a molecular weight of 644.76 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S,8Z,10S,12S)-10-acetyloxy-1,3',3',5,9-pentamethyl-14-oxo-2-(2-phenylacetyl)oxyspiro[4-oxatricyclo[10.3.0.03,5]pentadec-8-ene-13,2'-oxirane]-11-yl] 2-phenylacetate is sourced from PubChem (CID 177472950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).