(1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one

C21H28O8 — CID 53316475

IUPAC(1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)C[C@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C21H28O8/c1-8-10-4-13(10)20(3)7-21(12(5-11(8)20)9(2)18(26)28-21)29-19-17(25)16(24)15(23)14(6-22)27-19/h10-11,13-17,19,22-25H,1,4-7H2,2-3H3/t10-,11+,13-,14-,15-,16+,17-,19+,20-,21-/m1/s1
InChIKeyDIHJSNVGGKCCRW-IFIACUTQSA-N
MW408.45 g/mol
LogP-0.01
Rot. Bonds3

About (1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one

(1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one (PubChem CID 53316475) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is (1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one.

Molecular Properties

Compound Name(1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
PubChem CID53316475
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name(1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)C[C@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC(=O)C(C)=C3C[C@@H]12
InChIInChI=1S/C21H28O8/c1-8-10-4-13(10)20(3)7-21(12(5-11(8)20)9(2)18(26)28-21)29-19-17(25)16(24)15(23)14(6-22)27-19/h10-11,13-17,19,22-25H,1,4-7H2,2-3H3/t10-,11+,13-,14-,15-,16+,17-,19+,20-,21-/m1/s1
InChIKeyDIHJSNVGGKCCRW-IFIACUTQSA-N
XLogP-0.01
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The IUPAC name of (1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one (CID 53316475) is (1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one.
What is the SMILES notation for (1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The canonical SMILES for (1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one is C=C1[C@H]2C[C@H]2[C@]2(C)C[C@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC(=O)C(C)=C3C[C@@H]12.
What is the InChIKey of (1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The InChIKey is DIHJSNVGGKCCRW-IFIACUTQSA-N. The full InChI is InChI=1S/C21H28O8/c1-8-10-4-13(10)20(3)7-21(12(5-11(8)20)9(2)18(26)28-21)29-19-17(25)16(24)15(23)14(6-22)27-19/h10-11,13-17,19,22-25H,1,4-7H2,2-3H3/t10-,11+,13-,14-,15-,16+,17-,19+,20-,21-/m1/s1.
What are the key properties of (1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
(1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one has a molecular weight of 408.45 g/mol, XLogP of -0.01, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9S,10R,12S)-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one is sourced from PubChem (CID 53316475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).