(1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione

C19H23NO7 — CID 172928320

IUPAC(1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione
SMILESC[C@@H]1C[C@H](C)C(=O)C/C(=N\O)[C@@H]2[C@@H](O)[C@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1=O
InChIInChI=1S/C19H23NO7/c1-7-4-8(2)14(22)12-17-19(27-18(12)24)6-9(3)16(26-17)15(23)13(19)10(20-25)5-11(7)21/h7-9,13,15-16,23,25H,4-6H2,1-3H3/b20-10+/t7-,8+,9+,13+,15+,16-,19+/m0/s1
InChIKeyFHTFDKWORXYZHH-OFFCDPSSSA-N
MW377.39 g/mol
LogP0.99
Rot. Bonds

About (1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione

(1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione (PubChem CID 172928320) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is (1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione.

Molecular Properties

Compound Name(1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione
PubChem CID172928320
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name(1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione
SMILESC[C@@H]1C[C@H](C)C(=O)C/C(=N\O)[C@@H]2[C@@H](O)[C@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1=O
InChIInChI=1S/C19H23NO7/c1-7-4-8(2)14(22)12-17-19(27-18(12)24)6-9(3)16(26-17)15(23)13(19)10(20-25)5-11(7)21/h7-9,13,15-16,23,25H,4-6H2,1-3H3/b20-10+/t7-,8+,9+,13+,15+,16-,19+/m0/s1
InChIKeyFHTFDKWORXYZHH-OFFCDPSSSA-N
XLogP0.99
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione 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 (1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione?
The IUPAC name of (1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione (CID 172928320) is (1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione.
What is the SMILES notation for (1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione?
The canonical SMILES for (1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione is C[C@@H]1C[C@H](C)C(=O)C/C(=N\O)[C@@H]2[C@@H](O)[C@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1=O.
What is the InChIKey of (1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione?
The InChIKey is FHTFDKWORXYZHH-OFFCDPSSSA-N. The full InChI is InChI=1S/C19H23NO7/c1-7-4-8(2)14(22)12-17-19(27-18(12)24)6-9(3)16(26-17)15(23)13(19)10(20-25)5-11(7)21/h7-9,13,15-16,23,25H,4-6H2,1-3H3/b20-10+/t7-,8+,9+,13+,15+,16-,19+/m0/s1.
What are the key properties of (1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione?
(1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione has a molecular weight of 377.39 g/mol, XLogP of 0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione is sourced from PubChem (CID 172928320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).