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

C₂₁H₃₅NO₇ — CID 16758328

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

(3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione (PubChem CID 16758328) has the molecular formula C₂₁H₃₅NO₇ and a molecular weight of 413.51 g/mol. Its IUPAC name is (3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione.

Molecular Properties

• Compound Name: (3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione
• PubChem CID: 16758328
• Molecular Formula: C₂₁H₃₅NO₇
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.24
• IUPAC Name: (3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione
• SMILES: CO[C@@H]1/C=C\CC(=O)N[C@@H](C)C(=O)OC[C@@H](OC)[C@H](C)CCCC(=O)OC[C@H]1C
• InChI: InChI=1S/C21H35NO7/c1-14-8-6-11-20(24)28-12-15(2)17(26-4)9-7-10-19(23)22-16(3)21(25)29-13-18(14)27-5/h7,9,14-18H,6,8,10-13H2,1-5H3,(H,22,23)/b9-7-/t14-,15-,16+,17-,18-/m1/s1
• InChIKey: WWJKBPPDFFOWAN-FJLKMUNVSA-N
• XLogP: 2.01
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione?

The IUPAC name of (3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione (CID 16758328) is (3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione.

What is the SMILES notation for (3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione?

The canonical SMILES for (3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione is CO[C@@H]1/C=C\CC(=O)N[C@@H](C)C(=O)OC[C@@H](OC)[C@H](C)CCCC(=O)OC[C@H]1C.

What is the InChIKey of (3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione?

The InChIKey is WWJKBPPDFFOWAN-FJLKMUNVSA-N. The full InChI is InChI=1S/C21H35NO7/c1-14-8-6-11-20(24)28-12-15(2)17(26-4)9-7-10-19(23)22-16(3)21(25)29-13-18(14)27-5/h7,9,14-18H,6,8,10-13H2,1-5H3,(H,22,23)/b9-7-/t14-,15-,16+,17-,18-/m1/s1.

What are the key properties of (3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione?

(3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione has a molecular weight of 413.51 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7Z,9R,10R,17R,18S)-9,18-dimethoxy-3,10,17-trimethyl-1,12-dioxa-4-azacyclononadec-7-ene-2,5,13-trione is sourced from PubChem (CID 16758328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16758328 — identifiers, structure, computed properties (public domain)

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