[(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate

C38H28N8O11 — CID 88919184

About [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate

[(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate (PubChem CID 88919184) has the molecular formula C38H28N8O11 and a molecular weight of 772.69 g/mol. Its IUPAC name is [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate.

Molecular Properties

• Compound Name: [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate
• PubChem CID: 88919184
• Molecular Formula: C38H28N8O11
• Molecular Weight: 772.69 g/mol
• Exact Mass: 772.19
• IUPAC Name: [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate
• SMILES: CC[C@@]1(OC(=O)CON=C2c3cc(N=O)cc(N=O)c3-c3c(N=O)cc(N=O)cc32)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
• InChI: InChI=1S/C38H28N8O11/c1-4-38(57-31(48)16-56-44-35-21-8-18(40-51)10-27(42-53)32(21)33-22(35)9-19(41-52)11-28(33)43-54)25-12-29-34-17(13-46(29)36(49)24(25)15-55-37(38)50)7-20-23(14-45(2)3)30(47)6-5-26(20)39-34/h5-12,47H,4,13-16H2,1-3H3/t38-/m0/s1
• InChIKey: CVBFRAONIPUXHS-LHEWISCISA-N
• XLogP: 6.44
• TPSA: 250.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.69
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate?

The IUPAC name of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate (CID 88919184) is [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate.

What is the SMILES notation for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate?

The canonical SMILES for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate is CC[C@@]1(OC(=O)CON=C2c3cc(N=O)cc(N=O)c3-c3c(N=O)cc(N=O)cc32)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.

What is the InChIKey of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate?

The InChIKey is CVBFRAONIPUXHS-LHEWISCISA-N. The full InChI is InChI=1S/C38H28N8O11/c1-4-38(57-31(48)16-56-44-35-21-8-18(40-51)10-27(42-53)32(21)33-22(35)9-19(41-52)11-28(33)43-54)25-12-29-34-17(13-46(29)36(49)24(25)15-55-37(38)50)7-20-23(14-45(2)3)30(47)6-5-26(20)39-34/h5-12,47H,4,13-16H2,1-3H3/t38-/m0/s1.

What are the key properties of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate?

[(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate has a molecular weight of 772.69 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2,4,5,7-tetranitrosofluoren-9-ylidene)amino]oxyacetate is sourced from PubChem (CID 88919184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).