methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate

C29H32N2O11 — CID 101204176

IUPACmethyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1Cc1nc(C(=O)OC)cc2c1[nH]c1ccccc12
InChIInChI=1S/C29H32N2O11/c1-4-13-15(9-19-22-16(10-20(30-19)27(37)39-3)14-7-5-6-8-18(14)31-22)17(26(36)38-2)12-40-28(13)42-29-25(35)24(34)23(33)21(11-32)41-29/h4-8,10,12-13,15,21,23-25,28-29,31-35H,1,9,11H2,2-3H3/t13-,15+,21-,23-,24+,25-,28+,29+/m1/s1
InChIKeyVZMQWZCFVPLJQO-HJJZWPOQSA-N
MW584.58 g/mol
LogP0.69
Rot. Bonds8

About methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 101204176) has the molecular formula C29H32N2O11 and a molecular weight of 584.58 g/mol. Its IUPAC name is methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID101204176
Molecular FormulaC29H32N2O11
Molecular Weight584.58 g/mol
Exact Mass584.20
IUPAC Namemethyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1Cc1nc(C(=O)OC)cc2c1[nH]c1ccccc12
InChIInChI=1S/C29H32N2O11/c1-4-13-15(9-19-22-16(10-20(30-19)27(37)39-3)14-7-5-6-8-18(14)31-22)17(26(36)38-2)12-40-28(13)42-29-25(35)24(34)23(33)21(11-32)41-29/h4-8,10,12-13,15,21,23-25,28-29,31-35H,1,9,11H2,2-3H3/t13-,15+,21-,23-,24+,25-,28+,29+/m1/s1
InChIKeyVZMQWZCFVPLJQO-HJJZWPOQSA-N
XLogP0.69
TPSA189.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

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Dichotomine B
CID 11173314
2-hydroxyethyl 1-(7-amino-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
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ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 155564585
methyl (2S,3R,4S)-3-ethenyl-4-[2-[3-[(1S)-1-methoxy-2-(methylamino)-2-oxoethyl]-1H-indol-2-yl]-2-oxoethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 168290179
methyl 3-ethenyl-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 5316604
methyl (1S,15R,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate
CID 24069165

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 101204176) is methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1Cc1nc(C(=O)OC)cc2c1[nH]c1ccccc12.
What is the InChIKey of methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VZMQWZCFVPLJQO-HJJZWPOQSA-N. The full InChI is InChI=1S/C29H32N2O11/c1-4-13-15(9-19-22-16(10-20(30-19)27(37)39-3)14-7-5-6-8-18(14)31-22)17(26(36)38-2)12-40-28(13)42-29-25(35)24(34)23(33)21(11-32)41-29/h4-8,10,12-13,15,21,23-25,28-29,31-35H,1,9,11H2,2-3H3/t13-,15+,21-,23-,24+,25-,28+,29+/m1/s1.
What are the key properties of methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 584.58 g/mol, XLogP of 0.69, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 101204176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).