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

C27H34N2O9 — CID 44559633

IUPACmethyl (Z)-2-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H34N2O9/c1-3-13-16(17(11-30)26(35)36-2)10-19-21-15(14-6-4-5-7-18(14)28-21)8-9-29(19)25(13)38-27-24(34)23(33)22(32)20(12-31)37-27/h3-7,11,13,16,19-20,22-25,27-28,30-34H,1,8-10,12H2,2H3/b17-11-/t13-,16-,19-,20-,22-,23+,24-,25-,27+/m0/s1
InChIKeyXAYUCVICBPYPRE-LPRPFWDGSA-N
MW530.57 g/mol
LogP0.65
Rot. Bonds6

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

methyl (Z)-2-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate (PubChem CID 44559633) has the molecular formula C27H34N2O9 and a molecular weight of 530.57 g/mol. Its IUPAC name is methyl (Z)-2-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate
PubChem CID44559633
Molecular FormulaC27H34N2O9
Molecular Weight530.57 g/mol
Exact Mass530.23
IUPAC Namemethyl (Z)-2-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H34N2O9/c1-3-13-16(17(11-30)26(35)36-2)10-19-21-15(14-6-4-5-7-18(14)28-21)8-9-29(19)25(13)38-27-24(34)23(33)22(32)20(12-31)37-27/h3-7,11,13,16,19-20,22-25,27-28,30-34H,1,8-10,12H2,2H3/b17-11-/t13-,16-,19-,20-,22-,23+,24-,25-,27+/m0/s1
InChIKeyXAYUCVICBPYPRE-LPRPFWDGSA-N
XLogP0.65
TPSA164.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate (CID 44559633) is methyl (Z)-2-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (Z)-2-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate?
The InChIKey is XAYUCVICBPYPRE-LPRPFWDGSA-N. The full InChI is InChI=1S/C27H34N2O9/c1-3-13-16(17(11-30)26(35)36-2)10-19-21-15(14-6-4-5-7-18(14)28-21)8-9-29(19)25(13)38-27-24(34)23(33)22(32)20(12-31)37-27/h3-7,11,13,16,19-20,22-25,27-28,30-34H,1,8-10,12H2,2H3/b17-11-/t13-,16-,19-,20-,22-,23+,24-,25-,27+/m0/s1.
What are the key properties of methyl (Z)-2-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate?
methyl (Z)-2-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate has a molecular weight of 530.57 g/mol, XLogP of 0.65, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 44559633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).