(3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione

C21H33NO7 — CID 16758271

IUPAC(3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione
SMILESCO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@@H]1C
InChIInChI=1S/C21H33NO7/c1-14-8-6-10-19(23)22-16(3)21(25)29-13-18(27-5)15(2)9-7-11-20(24)28-12-17(14)26-4/h6-9,14-18H,10-13H2,1-5H3,(H,22,23)/b8-6-,9-7-/t14-,15+,16+,17-,18+/m1/s1
InChIKeySUVFFXSJMDUZDY-IGGKLASJSA-N
MW411.50 g/mol
LogP1.79
Rot. Bonds2

About (3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione

(3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione (PubChem CID 16758271) has the molecular formula C21H33NO7 and a molecular weight of 411.50 g/mol. Its IUPAC name is (3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione.

Molecular Properties

Compound Name(3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione
PubChem CID16758271
Molecular FormulaC21H33NO7
Molecular Weight411.50 g/mol
Exact Mass411.23
IUPAC Name(3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione
SMILESCO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@@H]1C
InChIInChI=1S/C21H33NO7/c1-14-8-6-10-19(23)22-16(3)21(25)29-13-18(27-5)15(2)9-7-11-20(24)28-12-17(14)26-4/h6-9,14-18H,10-13H2,1-5H3,(H,22,23)/b8-6-,9-7-/t14-,15+,16+,17-,18+/m1/s1
InChIKeySUVFFXSJMDUZDY-IGGKLASJSA-N
XLogP1.79
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione?
The IUPAC name of (3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione (CID 16758271) is (3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione.
What is the SMILES notation for (3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione?
The canonical SMILES for (3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione is CO[C@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@@H]1C.
What is the InChIKey of (3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione?
The InChIKey is SUVFFXSJMDUZDY-IGGKLASJSA-N. The full InChI is InChI=1S/C21H33NO7/c1-14-8-6-10-19(23)22-16(3)21(25)29-13-18(27-5)15(2)9-7-11-20(24)28-12-17(14)26-4/h6-9,14-18H,10-13H2,1-5H3,(H,22,23)/b8-6-,9-7-/t14-,15+,16+,17-,18+/m1/s1.
What are the key properties of (3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione?
(3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione has a molecular weight of 411.50 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7Z,9R,10S,15Z,17S,18R)-10,18-dimethoxy-3,9,17-trimethyl-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione is sourced from PubChem (CID 16758271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).