CID 138107181

C80H101N14O21 — CID 138107181

About CID 138107181

CID 138107181 (PubChem CID 138107181) has the molecular formula C80H101N14O21 and a molecular weight of 1594.76 g/mol.

Molecular Properties

• Compound Name: CID 138107181
• PubChem CID: 138107181
• Molecular Formula: C80H101N14O21
• Molecular Weight: 1594.76 g/mol
• Exact Mass: 1593.73
• IUPAC Name: —
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)CCCC(=O)OCC(=O)[C]1Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[CH][CH][C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
• InChI: InChI=1S/C80H101N14O21/c1-41(2)32-54(75(107)90-53(19-12-30-86-80(83)84)79(111)94-31-13-20-57(94)78(110)88-38-61(82)98)91-74(106)52(89-76(108)55(33-43-25-27-46(96)28-26-43)92-77(109)56(39-95)93-73(105)50(81)35-45-37-87-51-17-6-5-15-47(45)51)18-7-8-29-85-62(99)22-11-23-63(100)113-40-58(97)44-34-49-66(60(36-44)115-64-24-9-14-42(3)114-64)72(104)68-67(70(49)102)69(101)48-16-10-21-59(112-4)65(48)71(68)103/h5-6,9-10,14-17,21,25-28,37,41-42,50,52-57,60,64,87,95-96,102,104H,7-8,11-13,18-20,22-24,29-36,38-40,81H2,1-4H3,(H2,82,98)(H,85,99)(H,88,110)(H,89,108)(H,90,107)(H,91,106)(H,92,109)(H,93,105)(H4,83,84,86)/t42-,50-,52+,53-,54-,55-,56-,57-,60+,64-/m0/s1
• InChIKey: ZZPKQRPTUNWGNS-FVPOFZEZSA-N
• XLogP: 0.89
• TPSA: 556.93 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.76
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 138107181?

The IUPAC name of CID 138107181 (CID 138107181) is not available.

What is the SMILES notation for CID 138107181?

The canonical SMILES for CID 138107181 is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)CCCC(=O)OCC(=O)[C]1Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[CH][CH][C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.

What is the InChIKey of CID 138107181?

The InChIKey is ZZPKQRPTUNWGNS-FVPOFZEZSA-N. The full InChI is InChI=1S/C80H101N14O21/c1-41(2)32-54(75(107)90-53(19-12-30-86-80(83)84)79(111)94-31-13-20-57(94)78(110)88-38-61(82)98)91-74(106)52(89-76(108)55(33-43-25-27-46(96)28-26-43)92-77(109)56(39-95)93-73(105)50(81)35-45-37-87-51-17-6-5-15-47(45)51)18-7-8-29-85-62(99)22-11-23-63(100)113-40-58(97)44-34-49-66(60(36-44)115-64-24-9-14-42(3)114-64)72(104)68-67(70(49)102)69(101)48-16-10-21-59(112-4)65(48)71(68)103/h5-6,9-10,14-17,21,25-28,37,41-42,50,52-57,60,64,87,95-96,102,104H,7-8,11-13,18-20,22-24,29-36,38-40,81H2,1-4H3,(H2,82,98)(H,85,99)(H,88,110)(H,89,108)(H,90,107)(H,91,106)(H,92,109)(H,93,105)(H4,83,84,86)/t42-,50-,52+,53-,54-,55-,56-,57-,60+,64-/m0/s1.

What are the key properties of CID 138107181?

CID 138107181 has a molecular weight of 1594.76 g/mol, XLogP of 0.89, 40 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 138107181 is sourced from PubChem (CID 138107181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).