[6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate

C39H70N4O15 — CID 89227215

About [6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate

[6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate (PubChem CID 89227215) has the molecular formula C39H70N4O15 and a molecular weight of 835.00 g/mol. Its IUPAC name is [6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate.

Molecular Properties

• Compound Name: [6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate
• PubChem CID: 89227215
• Molecular Formula: C39H70N4O15
• Molecular Weight: 835.00 g/mol
• Exact Mass: 834.48
• IUPAC Name: [6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate
• SMILES: COCCCOc1cc(CC(CC(NC(=O)OCCCCON(O)O)C(CC(C(=O)NCC(C)C)C(C)C)OC(=O)OCCCCON(O)O)C(C)C)ccc1OC
• InChI: InChI=1S/C39H70N4O15/c1-27(2)26-40-37(44)32(29(5)6)25-35(58-39(46)55-18-10-12-21-57-43(49)50)33(41-38(45)54-17-9-11-20-56-42(47)48)24-31(28(3)4)22-30-14-15-34(52-8)36(23-30)53-19-13-16-51-7/h14-15,23,27-29,31-33,35,47-50H,9-13,16-22,24-26H2,1-8H3,(H,40,44)(H,41,45)
• InChIKey: WEDJRBDUJGTGLA-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 236.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	835.00
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate?

The IUPAC name of [6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate (CID 89227215) is [6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate.

What is the SMILES notation for [6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate?

The canonical SMILES for [6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate is COCCCOc1cc(CC(CC(NC(=O)OCCCCON(O)O)C(CC(C(=O)NCC(C)C)C(C)C)OC(=O)OCCCCON(O)O)C(C)C)ccc1OC.

What is the InChIKey of [6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate?

The InChIKey is WEDJRBDUJGTGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70N4O15/c1-27(2)26-40-37(44)32(29(5)6)25-35(58-39(46)55-18-10-12-21-57-43(49)50)33(41-38(45)54-17-9-11-20-56-42(47)48)24-31(28(3)4)22-30-14-15-34(52-8)36(23-30)53-19-13-16-51-7/h14-15,23,27-29,31-33,35,47-50H,9-13,16-22,24-26H2,1-8H3,(H,40,44)(H,41,45).

What are the key properties of [6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate?

[6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate has a molecular weight of 835.00 g/mol, XLogP of 5.95, 32 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(dihydroxyamino)oxybutoxycarbonylamino]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyl-3-(2-methylpropylcarbamoyl)decan-5-yl] 4-(dihydroxyamino)oxybutyl carbonate is sourced from PubChem (CID 89227215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).