About CID 89408713
CID 89408713 (PubChem CID 89408713) has the molecular formula C107H123N9O4
and a molecular weight of 1599.22 g/mol.
Molecular Properties
| Compound Name | CID 89408713 |
|---|
| PubChem CID | 89408713 |
|---|
| Molecular Formula | C107H123N9O4 |
|---|
| Molecular Weight | 1599.22 g/mol |
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| Exact Mass | 1597.97 |
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| IUPAC Name | — |
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| SMILES | C=C(CC)C(=O)OC(CCCCCCCCC)Oc1ccc(-c2ccc(-c3cnc(-c4ccc5c(c4)C4(c6nc7c(nc6-5)C5(c6cc(-c8nnc9c%10cc%11c%12ccccc%12n%12c(C)nnc%12c%11cc%10c%10ccccc%10n89)ccc6-7)C6(CCC)CC(C)(C)CC5(CCC)CC(C)(C)C6)C5(CCC)CC(C)(C)CC4(CCC)CC(C)(C)C5)o3)cc2)cc1 |
|---|
| InChI | InChI=1S/C107H123N9O4/c1-17-23-24-25-26-27-28-37-88(120-97(117)67(7)22-6)118-74-46-42-70(43-47-74)69-38-40-71(41-39-69)87-58-108-96(119-87)73-45-49-78-84(55-73)107(104(52-20-4)63-100(13,14)65-105(107,53-21-5)66-101(15,16)64-104)92-90(78)110-91-89(109-92)77-48-44-72(54-83(77)106(91)102(50-18-2)59-98(9,10)61-103(106,51-19-3)62-99(11,12)60-102)93-112-114-95-82-57-79-75-33-29-31-35-85(75)115-68(8)111-113-94(115)81(79)56-80(82)76-34-30-32-36-86(76)116(93)95/h29-36,38-49,54-58,88H,7,17-28,37,50-53,59-66H2,1-6,8-16H3 |
|---|
| InChIKey | DLCUDTOAMJYCRY-UHFFFAOYSA-N |
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| XLogP | 28.45 |
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| TPSA | 147.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 25 |
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| Heavy Atoms | 120 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1599.22 |
| LogP ≤ 5 | 28.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 89408713?
The IUPAC name of CID 89408713 (CID 89408713) is not available.
What is the SMILES notation for CID 89408713?
The canonical SMILES for CID 89408713 is C=C(CC)C(=O)OC(CCCCCCCCC)Oc1ccc(-c2ccc(-c3cnc(-c4ccc5c(c4)C4(c6nc7c(nc6-5)C5(c6cc(-c8nnc9c%10cc%11c%12ccccc%12n%12c(C)nnc%12c%11cc%10c%10ccccc%10n89)ccc6-7)C6(CCC)CC(C)(C)CC5(CCC)CC(C)(C)C6)C5(CCC)CC(C)(C)CC4(CCC)CC(C)(C)C5)o3)cc2)cc1.
What is the InChIKey of CID 89408713?
The InChIKey is DLCUDTOAMJYCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H123N9O4/c1-17-23-24-25-26-27-28-37-88(120-97(117)67(7)22-6)118-74-46-42-70(43-47-74)69-38-40-71(41-39-69)87-58-108-96(119-87)73-45-49-78-84(55-73)107(104(52-20-4)63-100(13,14)65-105(107,53-21-5)66-101(15,16)64-104)92-90(78)110-91-89(109-92)77-48-44-72(54-83(77)106(91)102(50-18-2)59-98(9,10)61-103(106,51-19-3)62-99(11,12)60-102)93-112-114-95-82-57-79-75-33-29-31-35-85(75)115-68(8)111-113-94(115)81(79)56-80(82)76-34-30-32-36-86(76)116(93)95/h29-36,38-49,54-58,88H,7,17-28,37,50-53,59-66H2,1-6,8-16H3.
What are the key properties of CID 89408713?
CID 89408713 has a molecular weight of 1599.22 g/mol, XLogP of 28.45, 25 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89408713 is sourced from PubChem (CID 89408713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).