[2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

C43H58N2O7 — CID 167164930

About [2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

[2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (PubChem CID 167164930) has the molecular formula C43H58N2O7 and a molecular weight of 714.94 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
• PubChem CID: 167164930
• Molecular Formula: C43H58N2O7
• Molecular Weight: 714.94 g/mol
• Exact Mass: 714.42
• IUPAC Name: [2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@@]12CN(c3ccc(CC4CCC(NC(=O)OC(C)(C)C)CC4)cc3)C[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C
• InChI: InChI=1S/C43H58N2O7/c1-26(46)51-24-37(49)43-25-45(32-14-9-28(10-15-32)19-27-7-12-31(13-8-27)44-39(50)52-40(2,3)4)23-30(43)21-35-34-16-11-29-20-33(47)17-18-41(29,5)38(34)36(48)22-42(35,43)6/h9-10,14-15,17-18,20,27,30-31,34-36,38,48H,7-8,11-13,16,19,21-25H2,1-6H3,(H,44,50)/t27?,30-,31?,34-,35-,36?,38?,41-,42-,43+/m0/s1
• InChIKey: FBFQURKRHYODSZ-BSIXUYEDSA-N
• XLogP: 6.76
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.94
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (CID 167164930) is [2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]12CN(c3ccc(CC4CCC(NC(=O)OC(C)(C)C)CC4)cc3)C[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C.

What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

The InChIKey is FBFQURKRHYODSZ-BSIXUYEDSA-N. The full InChI is InChI=1S/C43H58N2O7/c1-26(46)51-24-37(49)43-25-45(32-14-9-28(10-15-32)19-27-7-12-31(13-8-27)44-39(50)52-40(2,3)4)23-30(43)21-35-34-16-11-29-20-33(47)17-18-41(29,5)38(34)36(48)22-42(35,43)6/h9-10,14-15,17-18,20,27,30-31,34-36,38,48H,7-8,11-13,16,19,21-25H2,1-6H3,(H,44,50)/t27?,30-,31?,34-,35-,36?,38?,41-,42-,43+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

[2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate has a molecular weight of 714.94 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]phenyl]-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 167164930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).