(2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid

C20H25NO11 — CID 118711326

IUPAC(2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1c(O)c(CN2CCC[C@H]2C(=O)O)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C20H25NO11/c1-30-17-12(23)7(5-21-4-2-3-8(21)19(27)28)10-11(14(17)25)16-18(32-20(10)29)15(26)13(24)9(6-22)31-16/h8-9,13,15-16,18,22-26H,2-6H2,1H3,(H,27,28)/t8-,9+,13+,15-,16-,18+/m0/s1
InChIKeyNHZLUZYQOPINBD-GYHMACIDSA-N
MW455.42 g/mol
LogP-1.15
Rot. Bonds5

About (2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 118711326) has the molecular formula C20H25NO11 and a molecular weight of 455.42 g/mol. Its IUPAC name is (2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID118711326
Molecular FormulaC20H25NO11
Molecular Weight455.42 g/mol
Exact Mass455.14
IUPAC Name(2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1c(O)c(CN2CCC[C@H]2C(=O)O)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C20H25NO11/c1-30-17-12(23)7(5-21-4-2-3-8(21)19(27)28)10-11(14(17)25)16-18(32-20(10)29)15(26)13(24)9(6-22)31-16/h8-9,13,15-16,18,22-26H,2-6H2,1H3,(H,27,28)/t8-,9+,13+,15-,16-,18+/m0/s1
InChIKeyNHZLUZYQOPINBD-GYHMACIDSA-N
XLogP-1.15
TPSA186.45 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500455.42
LogP ≤ 5-1.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid (CID 118711326) is (2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid is COc1c(O)c(CN2CCC[C@H]2C(=O)O)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O.
What is the InChIKey of (2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NHZLUZYQOPINBD-GYHMACIDSA-N. The full InChI is InChI=1S/C20H25NO11/c1-30-17-12(23)7(5-21-4-2-3-8(21)19(27)28)10-11(14(17)25)16-18(32-20(10)29)15(26)13(24)9(6-22)31-16/h8-9,13,15-16,18,22-26H,2-6H2,1H3,(H,27,28)/t8-,9+,13+,15-,16-,18+/m0/s1.
What are the key properties of (2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 455.42 g/mol, XLogP of -1.15, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118711326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).