8-Epicrepiside E

C21H28O9 — CID 21636138

IUPAC(3aR,4R,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C)O
InChIInChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h10-19,21-26H,1-6H2/t10-,11+,12-,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1
InChIKeyXNFZJASXPNFCQW-CEJIZLNCSA-N
MW424.40 g/mol
LogP-1.20
Rot. Bonds3

About 8-Epicrepiside E

8-Epicrepiside E (PubChem CID 21636138) has the molecular formula C21H28O9 and a molecular weight of 424.40 g/mol. Its IUPAC name is (3aR,4R,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name8-Epicrepiside E
PubChem CID21636138
Molecular FormulaC21H28O9
Molecular Weight424.40 g/mol
Exact Mass424.17
IUPAC Name(3aR,4R,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C)O
InChIInChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h10-19,21-26H,1-6H2/t10-,11+,12-,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1
InChIKeyXNFZJASXPNFCQW-CEJIZLNCSA-N
XLogP-1.20
TPSA146.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity764

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Cynaropicrin
CID 119093
(3aR,4R,6aR,8S,9aR,9bR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 184984
Saupirin
CID 181128
Aguerin B
CID 155102
cynarashcoloside A
CID 44144276
Ftidkiazunxncj-wbyqcalvsa-
CID 21636136
Desacylcynaropicrin
CID 13943205
Scorzoside
CID 73816202
cynarashcoloside B
CID 44144277
2,14-Dihydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one
CID 429184
Vernoflexuoside
CID 442320
Hemistepsin
CID 10043230

Frequently Asked Questions

What is the IUPAC name of 8-Epicrepiside E?
The IUPAC name of 8-Epicrepiside E (CID 21636138) is (3aR,4R,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for 8-Epicrepiside E?
The canonical SMILES for 8-Epicrepiside E is C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C)O.
What is the InChIKey of 8-Epicrepiside E?
The InChIKey is XNFZJASXPNFCQW-CEJIZLNCSA-N. The full InChI is InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h10-19,21-26H,1-6H2/t10-,11+,12-,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1.
What are the key properties of 8-Epicrepiside E?
8-Epicrepiside E has a molecular weight of 424.40 g/mol, XLogP of -1.20, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-Epicrepiside E is sourced from PubChem (CID 21636138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).