NEGUNDOIN E

C22H36O5 — CID 46229721

IUPAC—
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23CC[C@@]2(CCO[C@H]2O)O3)C1(C)C
InChIInChI=1S/C22H36O5/c1-14-6-7-16-19(3,4)17(26-15(2)23)8-9-20(16,5)22(14)11-10-21(27-22)12-13-25-18(21)24/h14,16-18,24H,6-13H2,1-5H3/t14-,16+,17+,18-,20+,21+,22-/m1/s1
InChIKeyHMOXCWRBEBNJEN-SKZZARHWSA-N
MW380.53 g/mol
LogP3.82
Rot. Bonds1

About NEGUNDOIN E

NEGUNDOIN E (PubChem CID 46229721) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol.

Molecular Properties

Compound NameNEGUNDOIN E
PubChem CID46229721
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name—
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23CC[C@@]2(CCO[C@H]2O)O3)C1(C)C
InChIInChI=1S/C22H36O5/c1-14-6-7-16-19(3,4)17(26-15(2)23)8-9-20(16,5)22(14)11-10-21(27-22)12-13-25-18(21)24/h14,16-18,24H,6-13H2,1-5H3/t14-,16+,17+,18-,20+,21+,22-/m1/s1
InChIKeyHMOXCWRBEBNJEN-SKZZARHWSA-N
XLogP3.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1'R,2'R,4'aS,5S,5'R,6'S,8'aS)-Decahydro-6'-hydroxy-5-(2-hydroxyethyl)-2',5',8'a-trimethylspiro(furan-2(3H),1'(2'H)-naphthalene)-5,5'-dimethanol
CID 7061097
9,13-Epoxy-3,15,16,18-labdanetetrol
CID 12304971
8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
CID 44715535
NCGC00347826-02_C22H34O6_2-Hydroxy-2'',5'',5'',8a''-tetramethyl-5-oxododecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-4''-yl acetate
CID 51136443
Klysimplexin G
CID 44243823
2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
CID 122187006
[(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,5R,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 44566824
Hativene A
CID 10721736
Hativene B
CID 10793121
CryptoMeridiol 11-rhaMnoside
CID 11731806
CID 11796606
CID 11796606
Viteagnusin F
CID 44475041

Frequently Asked Questions

What is the IUPAC name of NEGUNDOIN E?
The IUPAC name of NEGUNDOIN E (CID 46229721) is not available.
What is the SMILES notation for NEGUNDOIN E?
The canonical SMILES for NEGUNDOIN E is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23CC[C@@]2(CCO[C@H]2O)O3)C1(C)C.
What is the InChIKey of NEGUNDOIN E?
The InChIKey is HMOXCWRBEBNJEN-SKZZARHWSA-N. The full InChI is InChI=1S/C22H36O5/c1-14-6-7-16-19(3,4)17(26-15(2)23)8-9-20(16,5)22(14)11-10-21(27-22)12-13-25-18(21)24/h14,16-18,24H,6-13H2,1-5H3/t14-,16+,17+,18-,20+,21+,22-/m1/s1.
What are the key properties of NEGUNDOIN E?
NEGUNDOIN E has a molecular weight of 380.53 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for NEGUNDOIN E is sourced from PubChem (CID 46229721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).