NEGUNDOIN D

C23H36O6 — CID 46229720

IUPAC—
SMILESCO[C@H]1OC(=O)C[C@@]12CC[C@@]1(O2)[C@H](C)CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]21C
InChIInChI=1S/C23H36O6/c1-14-7-8-16-20(3,4)17(27-15(2)24)9-10-21(16,5)23(14)12-11-22(29-23)13-18(25)28-19(22)26-6/h14,16-17,19H,7-13H2,1-6H3/t14-,16+,17+,19+,21+,22+,23-/m1/s1
InChIKeyGCQMZZDJVNUQJV-WDYVTMJNSA-N
MW408.54 g/mol
LogP4.00
Rot. Bonds2

About NEGUNDOIN D

NEGUNDOIN D (PubChem CID 46229720) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol.

Molecular Properties

Compound NameNEGUNDOIN D
PubChem CID46229720
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name—
SMILESCO[C@H]1OC(=O)C[C@@]12CC[C@@]1(O2)[C@H](C)CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]21C
InChIInChI=1S/C23H36O6/c1-14-7-8-16-20(3,4)17(27-15(2)24)9-10-21(16,5)23(14)12-11-22(29-23)13-18(25)28-19(22)26-6/h14,16-17,19H,7-13H2,1-6H3/t14-,16+,17+,19+,21+,22+,23-/m1/s1
InChIKeyGCQMZZDJVNUQJV-WDYVTMJNSA-N
XLogP4.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of NEGUNDOIN D?
The IUPAC name of NEGUNDOIN D (CID 46229720) is not available.
What is the SMILES notation for NEGUNDOIN D?
The canonical SMILES for NEGUNDOIN D is CO[C@H]1OC(=O)C[C@@]12CC[C@@]1(O2)[C@H](C)CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]21C.
What is the InChIKey of NEGUNDOIN D?
The InChIKey is GCQMZZDJVNUQJV-WDYVTMJNSA-N. The full InChI is InChI=1S/C23H36O6/c1-14-7-8-16-20(3,4)17(27-15(2)24)9-10-21(16,5)23(14)12-11-22(29-23)13-18(25)28-19(22)26-6/h14,16-17,19H,7-13H2,1-6H3/t14-,16+,17+,19+,21+,22+,23-/m1/s1.
What are the key properties of NEGUNDOIN D?
NEGUNDOIN D has a molecular weight of 408.54 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for NEGUNDOIN D is sourced from PubChem (CID 46229720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).