methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate

C28H36N2O8 — CID 162797782

IUPACmethyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate
SMILESC=C[C@@H]1[C@H](/C(=C/O)C(=O)OC)C[C@H]2c3[nH]c4ccccc4c3CCN2[C@H]1C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H36N2O8/c1-3-14-17(18(12-31)28(36)37-2)10-21-24-16(15-6-4-5-7-19(15)29-24)8-9-30(21)20(14)11-22-25(33)27(35)26(34)23(13-32)38-22/h3-7,12,14,17,20-23,25-27,29,31-35H,1,8-11,13H2,2H3/b18-12-/t14-,17-,20+,21+,22+,23-,25+,26-,27-/m1/s1
InChIKeyWQDTYVVMYZDBMP-TUCJFTHGSA-N
MW528.60 g/mol
LogP1.11
Rot. Bonds6

About methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate

methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate (PubChem CID 162797782) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate
PubChem CID162797782
Molecular FormulaC28H36N2O8
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Namemethyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate
SMILESC=C[C@@H]1[C@H](/C(=C/O)C(=O)OC)C[C@H]2c3[nH]c4ccccc4c3CCN2[C@H]1C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H36N2O8/c1-3-14-17(18(12-31)28(36)37-2)10-21-24-16(15-6-4-5-7-19(15)29-24)8-9-30(21)20(14)11-22-25(33)27(35)26(34)23(13-32)38-22/h3-7,12,14,17,20-23,25-27,29,31-35H,1,8-11,13H2,2H3/b18-12-/t14-,17-,20+,21+,22+,23-,25+,26-,27-/m1/s1
InChIKeyWQDTYVVMYZDBMP-TUCJFTHGSA-N
XLogP1.11
TPSA155.71 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate (CID 162797782) is methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate is C=C[C@@H]1[C@H](/C(=C/O)C(=O)OC)C[C@H]2c3[nH]c4ccccc4c3CCN2[C@H]1C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate?
The InChIKey is WQDTYVVMYZDBMP-TUCJFTHGSA-N. The full InChI is InChI=1S/C28H36N2O8/c1-3-14-17(18(12-31)28(36)37-2)10-21-24-16(15-6-4-5-7-19(15)29-24)8-9-30(21)20(14)11-22-25(33)27(35)26(34)23(13-32)38-22/h3-7,12,14,17,20-23,25-27,29,31-35H,1,8-11,13H2,2H3/b18-12-/t14-,17-,20+,21+,22+,23-,25+,26-,27-/m1/s1.
What are the key properties of methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate?
methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate has a molecular weight of 528.60 g/mol, XLogP of 1.11, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(2R,3R,4S,12bS)-3-ethenyl-4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 162797782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).