[(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12,14-diacetyloxy-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

C29H42O10 — CID 163044908

IUPAC[(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12,14-diacetyloxy-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]1CC/C(C)=C\[C@@H]2O[C@@]2([C@H](C)C(=O)OC)C(=O)[C@@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C29H42O10/c1-9-10-24(32)38-21-12-11-15(2)13-23-29(39-23,17(4)27(34)35-8)26(33)25-16(3)20(36-18(5)30)14-22(28(21,25)7)37-19(6)31/h13,16-17,20-23,25H,9-12,14H2,1-8H3/b15-13-/t16-,17+,20-,21-,22+,23-,25-,28+,29+/m0/s1
InChIKeyNGLUOUFRVZNZPM-DBJOUZTOSA-N
MW550.65 g/mol
LogP3.48
Rot. Bonds7

About [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12,14-diacetyloxy-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)-12,14-diacetyloxy-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 163044908) has the molecular formula C29H42O10 and a molecular weight of 550.65 g/mol. Its IUPAC name is [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12,14-diacetyloxy-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)-12,14-diacetyloxy-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 CID163044908
Molecular FormulaC29H42O10
Molecular Weight550.65 g/mol
Exact Mass550.28
IUPAC Name[(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12,14-diacetyloxy-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]1CC/C(C)=C\[C@@H]2O[C@@]2([C@H](C)C(=O)OC)C(=O)[C@@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C29H42O10/c1-9-10-24(32)38-21-12-11-15(2)13-23-29(39-23,17(4)27(34)35-8)26(33)25-16(3)20(36-18(5)30)14-22(28(21,25)7)37-19(6)31/h13,16-17,20-23,25H,9-12,14H2,1-8H3/b15-13-/t16-,17+,20-,21-,22+,23-,25-,28+,29+/m0/s1
InChIKeyNGLUOUFRVZNZPM-DBJOUZTOSA-N
XLogP3.48
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 53.48
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)-12,14-diacetyloxy-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)-12,14-diacetyloxy-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)-12,14-diacetyloxy-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 163044908) is [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12,14-diacetyloxy-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)-12,14-diacetyloxy-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)-12,14-diacetyloxy-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]1CC/C(C)=C\[C@@H]2O[C@@]2([C@H](C)C(=O)OC)C(=O)[C@@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C.
What is the InChIKey of [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12,14-diacetyloxy-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 NGLUOUFRVZNZPM-DBJOUZTOSA-N. The full InChI is InChI=1S/C29H42O10/c1-9-10-24(32)38-21-12-11-15(2)13-23-29(39-23,17(4)27(34)35-8)26(33)25-16(3)20(36-18(5)30)14-22(28(21,25)7)37-19(6)31/h13,16-17,20-23,25H,9-12,14H2,1-8H3/b15-13-/t16-,17+,20-,21-,22+,23-,25-,28+,29+/m0/s1.
What are the key properties of [(1R,3R,5S,6Z,10S,11R,12R,14S,15R)-12,14-diacetyloxy-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)-12,14-diacetyloxy-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 550.65 g/mol, XLogP of 3.48, 7 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)-12,14-diacetyloxy-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 163044908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).