(1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid

C33H45NO13 — CID 174071755

IUPAC(1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid
SMILESC[C@@H]1CC/C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@@H]3NC3C(O)C2O)C[C@@H]2O[C@](O)(C[C@@H](O)CC3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C33H45NO13/c1-18-10-8-6-4-2-3-5-7-9-11-20(44-32-29(39)28(38)27-30(34-27)46-32)15-24-26(31(40)41)21(36)17-33(42,47-24)16-19(35)14-23-22(45-23)12-13-25(37)43-18/h2-7,9,11-13,18-24,26-30,32,34-36,38-39,42H,8,10,14-17H2,1H3,(H,40,41)/b3-2+,6-4-,7-5+,11-9+,13-12+/t18-,19+,20+,21+,22-,23?,24+,26-,27?,28?,29?,30+,32-,33-/m1/s1
InChIKeyBRFBJELZFCKFKB-KWXZTXLBSA-N
MW663.72 g/mol
LogP0.09
Rot. Bonds3

About (1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid

(1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid (PubChem CID 174071755) has the molecular formula C33H45NO13 and a molecular weight of 663.72 g/mol. Its IUPAC name is (1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid
PubChem CID174071755
Molecular FormulaC33H45NO13
Molecular Weight663.72 g/mol
Exact Mass663.29
IUPAC Name(1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid
SMILESC[C@@H]1CC/C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@@H]3NC3C(O)C2O)C[C@@H]2O[C@](O)(C[C@@H](O)CC3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O
InChIInChI=1S/C33H45NO13/c1-18-10-8-6-4-2-3-5-7-9-11-20(44-32-29(39)28(38)27-30(34-27)46-32)15-24-26(31(40)41)21(36)17-33(42,47-24)16-19(35)14-23-22(45-23)12-13-25(37)43-18/h2-7,9,11-13,18-24,26-30,32,34-36,38-39,42H,8,10,14-17H2,1H3,(H,40,41)/b3-2+,6-4-,7-5+,11-9+,13-12+/t18-,19+,20+,21+,22-,23?,24+,26-,27?,28?,29?,30+,32-,33-/m1/s1
InChIKeyBRFBJELZFCKFKB-KWXZTXLBSA-N
XLogP0.09
TPSA226.91 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.72
LogP ≤ 50.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid?
The IUPAC name of (1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid (CID 174071755) is (1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid.
What is the SMILES notation for (1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid?
The canonical SMILES for (1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid is C[C@@H]1CC/C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@@H]3NC3C(O)C2O)C[C@@H]2O[C@](O)(C[C@@H](O)CC3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O.
What is the InChIKey of (1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid?
The InChIKey is BRFBJELZFCKFKB-KWXZTXLBSA-N. The full InChI is InChI=1S/C33H45NO13/c1-18-10-8-6-4-2-3-5-7-9-11-20(44-32-29(39)28(38)27-30(34-27)46-32)15-24-26(31(40)41)21(36)17-33(42,47-24)16-19(35)14-23-22(45-23)12-13-25(37)43-18/h2-7,9,11-13,18-24,26-30,32,34-36,38-39,42H,8,10,14-17H2,1H3,(H,40,41)/b3-2+,6-4-,7-5+,11-9+,13-12+/t18-,19+,20+,21+,22-,23?,24+,26-,27?,28?,29?,30+,32-,33-/m1/s1.
What are the key properties of (1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid?
(1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid has a molecular weight of 663.72 g/mol, XLogP of 0.09, 3 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8E,12R,15Z,17E,19E,21E,23R,25S,26R,27S)-23-[[(1S,3R)-4,5-dihydroxy-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]oxy]-1,3,27-trihydroxy-12-methyl-10-oxo-6,11,29-trioxatricyclo[23.3.1.05,7]nonacosa-8,15,17,19,21-pentaene-26-carboxylic acid is sourced from PubChem (CID 174071755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).