[(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate

C28H37NO7 — CID 162697125

About [(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate

[(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate (PubChem CID 162697125) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is [(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate.

Molecular Properties

• Compound Name: [(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate
• PubChem CID: 162697125
• Molecular Formula: C28H37NO7
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.26
• IUPAC Name: [(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate
• SMILES: CC[C@](O)(C/C=C/C(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
• InChI: InChI=1S/C28H37NO7/c1-5-28(32,11-6-9-26(2,3)31)25(30)36-24-22(33-4)16-27-10-7-12-29(27)13-8-18-14-20-21(35-17-34-20)15-19(18)23(24)27/h6,9,14-16,23-24,31-32H,5,7-8,10-13,17H2,1-4H3/b9-6+/t23-,24-,27+,28+/m1/s1
• InChIKey: AQGTVQMXIYLAHH-DHKOARCJSA-N
• XLogP: 3.20
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate?

The IUPAC name of [(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate (CID 162697125) is [(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate.

What is the SMILES notation for [(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate?

The canonical SMILES for [(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate is CC[C@](O)(C/C=C/C(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.

What is the InChIKey of [(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate?

The InChIKey is AQGTVQMXIYLAHH-DHKOARCJSA-N. The full InChI is InChI=1S/C28H37NO7/c1-5-28(32,11-6-9-26(2,3)31)25(30)36-24-22(33-4)16-27-10-7-12-29(27)13-8-18-14-20-21(35-17-34-20)15-19(18)23(24)27/h6,9,14-16,23-24,31-32H,5,7-8,10-13,17H2,1-4H3/b9-6+/t23-,24-,27+,28+/m1/s1.

What are the key properties of [(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate?

[(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate has a molecular weight of 499.60 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6R)-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] (E,2S)-2-ethyl-2,6-dihydroxy-6-methylhept-4-enoate is sourced from PubChem (CID 162697125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).