(4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone

C21H32N2O7 — CID 16758342

IUPAC(4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone
SMILESCO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H]1C
InChIInChI=1S/C21H32N2O7/c1-13-7-5-9-18(24)23-10-6-8-16(23)21(27)29-11-14(2)19(25)22-15(3)20(26)30-12-17(13)28-4/h5,7,13-17H,6,8-12H2,1-4H3,(H,22,25)/b7-5-/t13-,14+,15+,16-,17+/m1/s1
InChIKeyNIQTWPJYNIPLGQ-XHNLUEPASA-N
MW424.49 g/mol
LogP0.82
Rot. Bonds1

About (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone

(4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone (PubChem CID 16758342) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone.

Molecular Properties

Compound Name(4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone
PubChem CID16758342
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name(4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone
SMILESCO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H]1C
InChIInChI=1S/C21H32N2O7/c1-13-7-5-9-18(24)23-10-6-8-16(23)21(27)29-11-14(2)19(25)22-15(3)20(26)30-12-17(13)28-4/h5,7,13-17H,6,8-12H2,1-4H3,(H,22,25)/b7-5-/t13-,14+,15+,16-,17+/m1/s1
InChIKeyNIQTWPJYNIPLGQ-XHNLUEPASA-N
XLogP0.82
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone?
The IUPAC name of (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone (CID 16758342) is (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone.
What is the SMILES notation for (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone?
The canonical SMILES for (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone is CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@H]1C.
What is the InChIKey of (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone?
The InChIKey is NIQTWPJYNIPLGQ-XHNLUEPASA-N. The full InChI is InChI=1S/C21H32N2O7/c1-13-7-5-9-18(24)23-10-6-8-16(23)21(27)29-11-14(2)19(25)22-15(3)20(26)30-12-17(13)28-4/h5,7,13-17H,6,8-12H2,1-4H3,(H,22,25)/b7-5-/t13-,14+,15+,16-,17+/m1/s1.
What are the key properties of (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone?
(4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone has a molecular weight of 424.49 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-tetrone is sourced from PubChem (CID 16758342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).