(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid

C25H29NO7 — CID 122196584

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid
SMILESCNCC/C=C1/c2ccccc2C[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C25H29NO7/c1-26-12-6-11-16-15-8-3-2-7-14(15)13-19(18-10-5-4-9-17(16)18)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h2-5,7-11,19-23,25-29H,6,12-13H2,1H3,(H,30,31)/b16-11-/t19-,20+,21+,22-,23+,25?/m1/s1
InChIKeyGJSVHHHXSHULEA-AGSOVYPUSA-N
MW455.51 g/mol
LogP1.23
Rot. Bonds6

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid (PubChem CID 122196584) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid
PubChem CID122196584
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid
SMILESCNCC/C=C1/c2ccccc2C[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C25H29NO7/c1-26-12-6-11-16-15-8-3-2-7-14(15)13-19(18-10-5-4-9-17(16)18)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h2-5,7-11,19-23,25-29H,6,12-13H2,1H3,(H,30,31)/b16-11-/t19-,20+,21+,22-,23+,25?/m1/s1
InChIKeyGJSVHHHXSHULEA-AGSOVYPUSA-N
XLogP1.23
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid (CID 122196584) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid is CNCC/C=C1/c2ccccc2C[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid?
The InChIKey is GJSVHHHXSHULEA-AGSOVYPUSA-N. The full InChI is InChI=1S/C25H29NO7/c1-26-12-6-11-16-15-8-3-2-7-14(15)13-19(18-10-5-4-9-17(16)18)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h2-5,7-11,19-23,25-29H,6,12-13H2,1H3,(H,30,31)/b16-11-/t19-,20+,21+,22-,23+,25?/m1/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 1.23, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(2Z,9R)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 122196584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).