(5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione

C24H31NO7 — CID 90802616

About (5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione

(5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione (PubChem CID 90802616) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is (5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione.

Molecular Properties

• Compound Name: (5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione
• PubChem CID: 90802616
• Molecular Formula: C24H31NO7
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.21
• IUPAC Name: (5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione
• SMILES: COCOc1cc(OC)cc2c1C(=O)NCC(C)=CCC(=O)C1OC(C)(C)O[C@H]1CC=C2
• InChI: InChI=1S/C24H31NO7/c1-15-9-10-18(26)22-19(31-24(2,3)32-22)8-6-7-16-11-17(29-5)12-20(30-14-28-4)21(16)23(27)25-13-15/h6-7,9,11-12,19,22H,8,10,13-14H2,1-5H3,(H,25,27)/t19-,22?/m0/s1
• InChIKey: DPGSVYOSOLCUMN-YDNXMHBPSA-N
• XLogP: 3.25
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione?

The IUPAC name of (5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione (CID 90802616) is (5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione.

What is the SMILES notation for (5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione?

The canonical SMILES for (5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione is COCOc1cc(OC)cc2c1C(=O)NCC(C)=CCC(=O)C1OC(C)(C)O[C@H]1CC=C2.

What is the InChIKey of (5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione?

The InChIKey is DPGSVYOSOLCUMN-YDNXMHBPSA-N. The full InChI is InChI=1S/C24H31NO7/c1-15-9-10-18(26)22-19(31-24(2,3)32-22)8-6-7-16-11-17(29-5)12-20(30-14-28-4)21(16)23(27)25-13-15/h6-7,9,11-12,19,22H,8,10,13-14H2,1-5H3,(H,25,27)/t19-,22?/m0/s1.

What are the key properties of (5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione?

(5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione has a molecular weight of 445.51 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-20-methoxy-18-(methoxymethoxy)-7,7,13-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,12,18,20-pentaene-10,16-dione is sourced from PubChem (CID 90802616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).