[(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate

C31H46O10 — CID 163024023

IUPAC[(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CCC)CC/C(C)=C\[C@@H]3O[C@@]3([C@H](C)C(=O)OC)C(=O)[C@@H]2[C@H]1C
InChIInChI=1S/C31H46O10/c1-9-11-25(33)39-21-16-23(38-20(6)32)30(7)22(40-26(34)12-10-2)14-13-17(3)15-24-31(41-24,19(5)29(36)37-8)28(35)27(30)18(21)4/h15,18-19,21-24,27H,9-14,16H2,1-8H3/b17-15-/t18-,19+,21-,22-,23+,24-,27-,30+,31+/m0/s1
InChIKeyLWLQPKMGWLUQFN-PYVSNPCASA-N
MW578.70 g/mol
LogP4.26
Rot. Bonds9

About [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate

[(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate (PubChem CID 163024023) has the molecular formula C31H46O10 and a molecular weight of 578.70 g/mol. Its IUPAC name is [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate.

Molecular Properties

Compound Name[(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate
PubChem CID163024023
Molecular FormulaC31H46O10
Molecular Weight578.70 g/mol
Exact Mass578.31
IUPAC Name[(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CCC)CC/C(C)=C\[C@@H]3O[C@@]3([C@H](C)C(=O)OC)C(=O)[C@@H]2[C@H]1C
InChIInChI=1S/C31H46O10/c1-9-11-25(33)39-21-16-23(38-20(6)32)30(7)22(40-26(34)12-10-2)14-13-17(3)15-24-31(41-24,19(5)29(36)37-8)28(35)27(30)18(21)4/h15,18-19,21-24,27H,9-14,16H2,1-8H3/b17-15-/t18-,19+,21-,22-,23+,24-,27-,30+,31+/m0/s1
InChIKeyLWLQPKMGWLUQFN-PYVSNPCASA-N
XLogP4.26
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate?
The IUPAC name of [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate (CID 163024023) is [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate.
What is the SMILES notation for [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate?
The canonical SMILES for [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate is CCCC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)CCC)CC/C(C)=C\[C@@H]3O[C@@]3([C@H](C)C(=O)OC)C(=O)[C@@H]2[C@H]1C.
What is the InChIKey of [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate?
The InChIKey is LWLQPKMGWLUQFN-PYVSNPCASA-N. The full InChI is InChI=1S/C31H46O10/c1-9-11-25(33)39-21-16-23(38-20(6)32)30(7)22(40-26(34)12-10-2)14-13-17(3)15-24-31(41-24,19(5)29(36)37-8)28(35)27(30)18(21)4/h15,18-19,21-24,27H,9-14,16H2,1-8H3/b17-15-/t18-,19+,21-,22-,23+,24-,27-,30+,31+/m0/s1.
What are the key properties of [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate?
[(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate has a molecular weight of 578.70 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12-acetyloxy-14-butanoyloxy-3-[(2S)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2-oxo-4-oxatricyclo[9.4.0.03,5]pentadec-6-en-10-yl] butanoate is sourced from PubChem (CID 163024023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).