[2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate

C47H58N4O11 — CID 139307983

About [2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate

[2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate (PubChem CID 139307983) has the molecular formula C47H58N4O11 and a molecular weight of 855.00 g/mol. Its IUPAC name is [2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate.

Molecular Properties

• Compound Name: [2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate
• PubChem CID: 139307983
• Molecular Formula: C47H58N4O11
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.41
• IUPAC Name: [2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate
• SMILES: CCCC1O[C@@H]2CC3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)COC(=O)c2ccc(CNC(=O)OCc3ccc(NC(=O)CCCCNC(N)=O)cc3)cc2)O1
• InChI: InChI=1S/C47H58N4O11/c1-4-7-40-61-38-23-35-34-18-15-31-22-33(52)19-20-45(31,2)41(34)36(53)24-46(35,3)47(38,62-40)37(54)27-59-42(56)30-13-9-28(10-14-30)25-50-44(58)60-26-29-11-16-32(17-12-29)51-39(55)8-5-6-21-49-43(48)57/h9-14,16-17,19-20,22,34-36,38,40-41,53H,4-8,15,18,21,23-27H2,1-3H3,(H,50,58)(H,51,55)(H3,48,49,57)/t34-,35?,36?,38+,40?,41?,45-,46-,47+/m0/s1
• InChIKey: QWVJHAIGHUZUFD-KYRKOJRKSA-N
• XLogP: 5.78
• TPSA: 221.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.00
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate?

The IUPAC name of [2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate (CID 139307983) is [2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate.

What is the SMILES notation for [2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate?

The canonical SMILES for [2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate is CCCC1O[C@@H]2CC3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)COC(=O)c2ccc(CNC(=O)OCc3ccc(NC(=O)CCCCNC(N)=O)cc3)cc2)O1.

What is the InChIKey of [2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate?

The InChIKey is QWVJHAIGHUZUFD-KYRKOJRKSA-N. The full InChI is InChI=1S/C47H58N4O11/c1-4-7-40-61-38-23-35-34-18-15-31-22-33(52)19-20-45(31,2)41(34)36(53)24-46(35,3)47(38,62-40)37(54)27-59-42(56)30-13-9-28(10-14-30)25-50-44(58)60-26-29-11-16-32(17-12-29)51-39(55)8-5-6-21-49-43(48)57/h9-14,16-17,19-20,22,34-36,38,40-41,53H,4-8,15,18,21,23-27H2,1-3H3,(H,50,58)(H,51,55)(H3,48,49,57)/t34-,35?,36?,38+,40?,41?,45-,46-,47+/m0/s1.

What are the key properties of [2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate?

[2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate has a molecular weight of 855.00 g/mol, XLogP of 5.78, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 139307983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).