2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C40H58N4O10 — CID 78384685

About 2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 78384685) has the molecular formula C40H58N4O10 and a molecular weight of 754.92 g/mol. Its IUPAC name is 2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 78384685
• Molecular Formula: C40H58N4O10
• Molecular Weight: 754.92 g/mol
• Exact Mass: 754.42
• IUPAC Name: 2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(=O)OC1C(c2ccc(=O)oc2)C2(C)CCC3C(CCC4CC(OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)CCC43C)C23OC13
• InChI: InChI=1S/C40H58N4O10/c1-23(45)52-34-33(24-12-15-31(47)51-22-24)39(3)19-17-27-28(40(39)35(34)54-40)14-13-25-21-26(16-18-38(25,27)2)53-32(48)11-7-5-4-6-10-30(46)44-29(36(49)50)9-8-20-43-37(41)42/h12,15,22,25-29,33-35H,4-11,13-14,16-21H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)
• InChIKey: VBCVEPKUYJXQNV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 226.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.92
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 78384685) is 2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(=O)OC1C(c2ccc(=O)oc2)C2(C)CCC3C(CCC4CC(OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)CCC43C)C23OC13.

What is the InChIKey of 2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is VBCVEPKUYJXQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N4O10/c1-23(45)52-34-33(24-12-15-31(47)51-22-24)39(3)19-17-27-28(40(39)35(34)54-40)14-13-25-21-26(16-18-38(25,27)2)53-32(48)11-7-5-4-6-10-30(46)44-29(36(49)50)9-8-20-43-37(41)42/h12,15,22,25-29,33-35H,4-11,13-14,16-21H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43).

What are the key properties of 2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 754.92 g/mol, XLogP of 4.31, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 78384685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).