[(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate

C24H32O9 — CID 44575515

IUPAC[(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@H]2[C@@]1(C)[C@]1(OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@]21O
InChIInChI=1S/C24H32O9/c1-11-7-8-22(32-14(4)26)20(5)16(30-13(3)25)10-15(27)12(2)18(20)23(22,29)24-17(9-11)31-19(28)21(24,6)33-24/h9,12,15-18,27,29H,7-8,10H2,1-6H3/b11-9-/t12-,15-,16-,17-,18-,20-,21+,22+,23-,24+/m0/s1
InChIKeyGUVBXRZCFNTRBW-KLEDXUJXSA-N
MW464.51 g/mol
LogP1.18
Rot. Bonds2

About [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate

[(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate (PubChem CID 44575515) has the molecular formula C24H32O9 and a molecular weight of 464.51 g/mol. Its IUPAC name is [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate
PubChem CID44575515
Molecular FormulaC24H32O9
Molecular Weight464.51 g/mol
Exact Mass464.20
IUPAC Name[(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@H]2[C@@]1(C)[C@]1(OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@]21O
InChIInChI=1S/C24H32O9/c1-11-7-8-22(32-14(4)26)20(5)16(30-13(3)25)10-15(27)12(2)18(20)23(22,29)24-17(9-11)31-19(28)21(24,6)33-24/h9,12,15-18,27,29H,7-8,10H2,1-6H3/b11-9-/t12-,15-,16-,17-,18-,20-,21+,22+,23-,24+/m0/s1
InChIKeyGUVBXRZCFNTRBW-KLEDXUJXSA-N
XLogP1.18
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.18
H-Bond Donors ≤ 52
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,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate?
The IUPAC name of [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate (CID 44575515) is [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate?
The canonical SMILES for [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate is CC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@H]2[C@@]1(C)[C@]1(OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@]21O.
What is the InChIKey of [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate?
The InChIKey is GUVBXRZCFNTRBW-KLEDXUJXSA-N. The full InChI is InChI=1S/C24H32O9/c1-11-7-8-22(32-14(4)26)20(5)16(30-13(3)25)10-15(27)12(2)18(20)23(22,29)24-17(9-11)31-19(28)21(24,6)33-24/h9,12,15-18,27,29H,7-8,10H2,1-6H3/b11-9-/t12-,15-,16-,17-,18-,20-,21+,22+,23-,24+/m0/s1.
What are the key properties of [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate?
[(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate has a molecular weight of 464.51 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12-acetyloxy-1,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate is sourced from PubChem (CID 44575515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).