[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate

C36H44N2O13 — CID 177411538

IUPAC[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate
SMILESC=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5O[C@@H](C=C[C@H](O)CO)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1OC(=O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C36H44N2O13/c1-2-4-22-25(50-33(44)18-37-30(41)15-16-38-31(42)13-14-32(38)43)11-9-24-23(47-22)10-12-26-28(48-24)17-29-36(51-26)34(45)35-27(49-29)6-3-5-21(46-35)8-7-20(40)19-39/h2-3,5,7-14,20-29,34-36,39-40,45H,1,4,6,15-19H2,(H,37,41)/t20-,21+,22+,23-,24+,25-,26+,27-,28-,29+,34+,35-,36+/m0/s1
InChIKeyLHZLHAOTKGLIKO-XTZGUSBOSA-N
MW712.75 g/mol
LogP-0.54
Rot. Bonds11

About [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate

[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate (PubChem CID 177411538) has the molecular formula C36H44N2O13 and a molecular weight of 712.75 g/mol. Its IUPAC name is [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate.

Molecular Properties

Compound Name[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate
PubChem CID177411538
Molecular FormulaC36H44N2O13
Molecular Weight712.75 g/mol
Exact Mass712.28
IUPAC Name[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate
SMILESC=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5O[C@@H](C=C[C@H](O)CO)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1OC(=O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C36H44N2O13/c1-2-4-22-25(50-33(44)18-37-30(41)15-16-38-31(42)13-14-32(38)43)11-9-24-23(47-22)10-12-26-28(48-24)17-29-36(51-26)34(45)35-27(49-29)6-3-5-21(46-35)8-7-20(40)19-39/h2-3,5,7-14,20-29,34-36,39-40,45H,1,4,6,15-19H2,(H,37,41)/t20-,21+,22+,23-,24+,25-,26+,27-,28-,29+,34+,35-,36+/m0/s1
InChIKeyLHZLHAOTKGLIKO-XTZGUSBOSA-N
XLogP-0.54
TPSA199.62 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.75
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate?
The IUPAC name of [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate (CID 177411538) is [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate.
What is the SMILES notation for [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate?
The canonical SMILES for [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate is C=CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5O[C@@H](C=C[C@H](O)CO)C=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@@H]1OC(=O)CNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate?
The InChIKey is LHZLHAOTKGLIKO-XTZGUSBOSA-N. The full InChI is InChI=1S/C36H44N2O13/c1-2-4-22-25(50-33(44)18-37-30(41)15-16-38-31(42)13-14-32(38)43)11-9-24-23(47-22)10-12-26-28(48-24)17-29-36(51-26)34(45)35-27(49-29)6-3-5-21(46-35)8-7-20(40)19-39/h2-3,5,7-14,20-29,34-36,39-40,45H,1,4,6,15-19H2,(H,37,41)/t20-,21+,22+,23-,24+,25-,26+,27-,28-,29+,34+,35-,36+/m0/s1.
What are the key properties of [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate?
[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate has a molecular weight of 712.75 g/mol, XLogP of -0.54, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate is sourced from PubChem (CID 177411538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).