[(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate

C25H33NO7 — CID 71163476

About [(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate

[(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate (PubChem CID 71163476) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is [(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate
• PubChem CID: 71163476
• Molecular Formula: C25H33NO7
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.23
• IUPAC Name: [(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate
• SMILES: COC1=CC23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@@](C)(O)CC(C)(C)O)OCO4
• InChI: InChI=1S/C25H33NO7/c1-23(2,28)13-24(3,29)22(27)33-21-19(30-4)12-25-7-5-8-26(25)9-6-15-10-17-18(32-14-31-17)11-16(15)20(21)25/h10-12,20-21,28-29H,5-9,13-14H2,1-4H3/t20-,21?,24+,25?/m1/s1
• InChIKey: FHDLFEYMVNIFCA-NSPZDWCRSA-N
• XLogP: 2.26
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate?

The IUPAC name of [(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate (CID 71163476) is [(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate.

What is the SMILES notation for [(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate?

The canonical SMILES for [(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate is COC1=CC23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@@](C)(O)CC(C)(C)O)OCO4.

What is the InChIKey of [(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate?

The InChIKey is FHDLFEYMVNIFCA-NSPZDWCRSA-N. The full InChI is InChI=1S/C25H33NO7/c1-23(2,28)13-24(3,29)22(27)33-21-19(30-4)12-25-7-5-8-26(25)9-6-15-10-17-18(32-14-31-17)11-16(15)20(21)25/h10-12,20-21,28-29H,5-9,13-14H2,1-4H3/t20-,21?,24+,25?/m1/s1.

What are the key properties of [(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate?

[(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate has a molecular weight of 459.54 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate is sourced from PubChem (CID 71163476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).