16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one

C21H33NO4 — CID 177409660

IUPAC16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one
SMILESCC(C)[C@@H](CO)/N=C1\CCCCCCCCCCc2cc(O)c1c(=O)o2
InChIInChI=1S/C21H33NO4/c1-15(2)18(14-23)22-17-12-10-8-6-4-3-5-7-9-11-16-13-19(24)20(17)21(25)26-16/h13,15,18,23-24H,3-12,14H2,1-2H3/b22-17+/t18-/m1/s1
InChIKeyURTCQGQLMPOZGS-YMNYDYPGSA-N
MW363.50 g/mol
LogP4.22
Rot. Bonds3

About 16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one

16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one (PubChem CID 177409660) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one.

Molecular Properties

Compound Name16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one
PubChem CID177409660
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one
SMILESCC(C)[C@@H](CO)/N=C1\CCCCCCCCCCc2cc(O)c1c(=O)o2
InChIInChI=1S/C21H33NO4/c1-15(2)18(14-23)22-17-12-10-8-6-4-3-5-7-9-11-16-13-19(24)20(17)21(25)26-16/h13,15,18,23-24H,3-12,14H2,1-2H3/b22-17+/t18-/m1/s1
InChIKeyURTCQGQLMPOZGS-YMNYDYPGSA-N
XLogP4.22
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one?
The IUPAC name of 16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one (CID 177409660) is 16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one.
What is the SMILES notation for 16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one?
The canonical SMILES for 16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one is CC(C)[C@@H](CO)/N=C1\CCCCCCCCCCc2cc(O)c1c(=O)o2.
What is the InChIKey of 16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one?
The InChIKey is URTCQGQLMPOZGS-YMNYDYPGSA-N. The full InChI is InChI=1S/C21H33NO4/c1-15(2)18(14-23)22-17-12-10-8-6-4-3-5-7-9-11-16-13-19(24)20(17)21(25)26-16/h13,15,18,23-24H,3-12,14H2,1-2H3/b22-17+/t18-/m1/s1.
What are the key properties of 16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one?
16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one has a molecular weight of 363.50 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]imino-14-oxabicyclo[11.2.2]heptadeca-1(16),13(17)-dien-15-one is sourced from PubChem (CID 177409660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).