(1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

C39H36F3N3O8 — CID 138509347

About (1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

(1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (PubChem CID 138509347) has the molecular formula C39H36F3N3O8 and a molecular weight of 731.72 g/mol. Its IUPAC name is (1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

Molecular Properties

• Compound Name: (1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
• PubChem CID: 138509347
• Molecular Formula: C39H36F3N3O8
• Molecular Weight: 731.72 g/mol
• Exact Mass: 731.25
• IUPAC Name: (1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
• SMILES: C=CCN(CC)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(c(OC(F)(F)F)cc(N)c4OCc4ccccc4)C[C@H]3C[C@@H]12
• InChI: InChI=1S/C39H36F3N3O8/c1-3-15-45(4-2)31-25-17-23-16-24-27(52-39(40,41)42)18-26(43)33(50-19-21-11-7-5-8-12-21)29(24)32(46)28(23)35(47)38(25,49)36(48)30-34(31)53-44-37(30)51-20-22-13-9-6-10-14-22/h3,5-14,18,23,25,31,46,49H,1,4,15-17,19-20,43H2,2H3/t23-,25-,31-,38-/m0/s1
• InChIKey: HBOUABGPYZUVAE-OELKWXCOSA-N
• XLogP: 6.52
• TPSA: 157.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.72
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The IUPAC name of (1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (CID 138509347) is (1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

What is the SMILES notation for (1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The canonical SMILES for (1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is C=CCN(CC)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(c(OC(F)(F)F)cc(N)c4OCc4ccccc4)C[C@H]3C[C@@H]12.

What is the InChIKey of (1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The InChIKey is HBOUABGPYZUVAE-OELKWXCOSA-N. The full InChI is InChI=1S/C39H36F3N3O8/c1-3-15-45(4-2)31-25-17-23-16-24-27(52-39(40,41)42)18-26(43)33(50-19-21-11-7-5-8-12-21)29(24)32(46)28(23)35(47)38(25,49)36(48)30-34(31)53-44-37(30)51-20-22-13-9-6-10-14-22/h3,5-14,18,23,25,31,46,49H,1,4,15-17,19-20,43H2,2H3/t23-,25-,31-,38-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

(1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione has a molecular weight of 731.72 g/mol, XLogP of 6.52, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-17-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is sourced from PubChem (CID 138509347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).