(4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C19H23NO6 — CID 46887392

IUPAC(4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(N)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C19H23NO6/c1-10-6-7-15(22)18(24)14(21)5-3-4-12-8-13(20)9-16(23)17(12)19(25)26-11(10)2/h3-4,6-11,14,18,21,23-24H,5,20H2,1-2H3/b4-3+,7-6-/t10-,11+,14+,18+/m1/s1
InChIKeyMWUMPSGYUKJWIJ-LNOLQLJLSA-N
MW361.39 g/mol
LogP1.42
Rot. Bonds

About (4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 46887392) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID46887392
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(N)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C19H23NO6/c1-10-6-7-15(22)18(24)14(21)5-3-4-12-8-13(20)9-16(23)17(12)19(25)26-11(10)2/h3-4,6-11,14,18,21,23-24H,5,20H2,1-2H3/b4-3+,7-6-/t10-,11+,14+,18+/m1/s1
InChIKeyMWUMPSGYUKJWIJ-LNOLQLJLSA-N
XLogP1.42
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 46887392) is (4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(N)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is MWUMPSGYUKJWIJ-LNOLQLJLSA-N. The full InChI is InChI=1S/C19H23NO6/c1-10-6-7-15(22)18(24)14(21)5-3-4-12-8-13(20)9-16(23)17(12)19(25)26-11(10)2/h3-4,6-11,14,18,21,23-24H,5,20H2,1-2H3/b4-3+,7-6-/t10-,11+,14+,18+/m1/s1.
What are the key properties of (4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 361.39 g/mol, XLogP of 1.42, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z,9S,10S,12E)-16-amino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 46887392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).