CID 169430959

C235H282N15O53P4S2+ — CID 169430959

About CID 169430959

CID 169430959 (PubChem CID 169430959) has the molecular formula C235H282N15O53P4S2+ and a molecular weight of 4352.92 g/mol.

Molecular Properties

• Compound Name: CID 169430959
• PubChem CID: 169430959
• Molecular Formula: C235H282N15O53P4S2+
• Molecular Weight: 4352.92 g/mol
• Exact Mass: 4349.82
• IUPAC Name: —
• SMILES: COC(=O)C(C)CCO.COC(=O)C(CCO)NC(=O)CCC(CC(=O)c1ccc(CCCC(=O)CN2CCN(CC(=O)OCc3ccccc3)CCN(CC(=O)OCc3ccccc3)CCN(CC(=O)OCc3ccccc3)CC2)cc1)C(=O)OCc1ccccc1.COC(=O)C(CCOP(=O)(CC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1)NC(=O)CCC(CC(=O)c1ccc(CCCC(=O)CN2CCN(CC(=O)OCc3ccccc3)CCN(CC(=O)OCc3ccccc3)CCN(CC(=O)OCc3ccccc3)CC2)cc1)C(=O)OCc1ccccc1.COC(=O)C(CCO[P+](=O)OCc1ccccc1)NC(=O)CCC(CC(=O)c1ccc(CCCC(=O)CN2CCN(CC(=O)OCc3ccccc3)CCN(CC(=O)OCc3ccccc3)CCN(CC(=O)OCc3ccccc3)CC2)cc1)C(=O)OCc1ccccc1.S=PP=S
• InChI: InChI=1S/C92H106N5O20P.C72H84N5O16P.C65H79N5O14.C6H12O3.P2S2/c1-109-92(107)83(48-57-116-118(108,117-69-78-36-21-8-22-37-78)70-81(91(106)115-68-77-34-19-7-20-35-77)45-47-86(101)110-63-72-24-9-2-10-25-72)93-85(100)46-44-80(90(105)114-67-76-32-17-6-18-33-76)58-84(99)79-42-40-71(41-43-79)38-23-39-82(98)59-94-49-51-95(60-87(102)111-64-73-26-11-3-12-27-73)53-55-97(62-89(104)113-66-75-30-15-5-16-31-75)56-54-96(52-50-94)61-88(103)112-65-74-28-13-4-14-29-74;1-87-72(85)65(36-45-92-94(86)93-55-61-26-15-6-16-27-61)73-67(80)35-34-63(71(84)91-54-60-24-13-5-14-25-60)46-66(79)62-32-30-56(31-33-62)28-17-29-64(78)47-74-37-39-75(48-68(81)88-51-57-18-7-2-8-19-57)41-43-77(50-70(83)90-53-59-22-11-4-12-23-59)44-42-76(40-38-74)49-69(82)89-52-58-20-9-3-10-21-58;1-80-65(79)58(31-40-71)66-60(74)30-29-56(64(78)84-49-54-21-12-5-13-22-54)41-59(73)55-27-25-50(26-28-55)23-14-24-57(72)42-67-32-34-68(43-61(75)81-46-51-15-6-2-7-16-51)36-38-70(45-63(77)83-48-53-19-10-4-11-20-53)39-37-69(35-33-67)44-62(76)82-47-52-17-8-3-9-18-52;1-5(3-4-7)6(8)9-2;3-1-2-4/h2-22,24-37,40-43,80-81,83H,23,38-39,44-70H2,1H3,(H,93,100);2-16,18-27,30-33,63,65H,17,28-29,34-55H2,1H3;2-13,15-22,25-28,56,58,71H,14,23-24,29-49H2,1H3,(H,66,74);5,7H,3-4H2,1-2H3;/p+1
• InChIKey: KKXXRJAEWCBBRY-UHFFFAOYSA-O
• XLogP: 28.46
• TPSA: 813.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 67
• Rotatable Bonds: 117
• Heavy Atoms: 309
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4352.92
LogP ≤ 5	28.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	67

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 169430959?

The IUPAC name of CID 169430959 (CID 169430959) is not available.

What is the SMILES notation for CID 169430959?

The canonical SMILES for CID 169430959 is COC(=O)C(C)CCO.COC(=O)C(CCO)NC(=O)CCC(CC(=O)c1ccc(CCCC(=O)CN2CCN(CC(=O)OCc3ccccc3)CCN(CC(=O)OCc3ccccc3)CCN(CC(=O)OCc3ccccc3)CC2)cc1)C(=O)OCc1ccccc1.COC(=O)C(CCOP(=O)(CC(CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1)NC(=O)CCC(CC(=O)c1ccc(CCCC(=O)CN2CCN(CC(=O)OCc3ccccc3)CCN(CC(=O)OCc3ccccc3)CCN(CC(=O)OCc3ccccc3)CC2)cc1)C(=O)OCc1ccccc1.COC(=O)C(CCO[P+](=O)OCc1ccccc1)NC(=O)CCC(CC(=O)c1ccc(CCCC(=O)CN2CCN(CC(=O)OCc3ccccc3)CCN(CC(=O)OCc3ccccc3)CCN(CC(=O)OCc3ccccc3)CC2)cc1)C(=O)OCc1ccccc1.S=PP=S.

What is the InChIKey of CID 169430959?

The InChIKey is KKXXRJAEWCBBRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C92H106N5O20P.C72H84N5O16P.C65H79N5O14.C6H12O3.P2S2/c1-109-92(107)83(48-57-116-118(108,117-69-78-36-21-8-22-37-78)70-81(91(106)115-68-77-34-19-7-20-35-77)45-47-86(101)110-63-72-24-9-2-10-25-72)93-85(100)46-44-80(90(105)114-67-76-32-17-6-18-33-76)58-84(99)79-42-40-71(41-43-79)38-23-39-82(98)59-94-49-51-95(60-87(102)111-64-73-26-11-3-12-27-73)53-55-97(62-89(104)113-66-75-30-15-5-16-31-75)56-54-96(52-50-94)61-88(103)112-65-74-28-13-4-14-29-74;1-87-72(85)65(36-45-92-94(86)93-55-61-26-15-6-16-27-61)73-67(80)35-34-63(71(84)91-54-60-24-13-5-14-25-60)46-66(79)62-32-30-56(31-33-62)28-17-29-64(78)47-74-37-39-75(48-68(81)88-51-57-18-7-2-8-19-57)41-43-77(50-70(83)90-53-59-22-11-4-12-23-59)44-42-76(40-38-74)49-69(82)89-52-58-20-9-3-10-21-58;1-80-65(79)58(31-40-71)66-60(74)30-29-56(64(78)84-49-54-21-12-5-13-22-54)41-59(73)55-27-25-50(26-28-55)23-14-24-57(72)42-67-32-34-68(43-61(75)81-46-51-15-6-2-7-16-51)36-38-70(45-63(77)83-48-53-19-10-4-11-20-53)39-37-69(35-33-67)44-62(76)82-47-52-17-8-3-9-18-52;1-5(3-4-7)6(8)9-2;3-1-2-4/h2-22,24-37,40-43,80-81,83H,23,38-39,44-70H2,1H3,(H,93,100);2-16,18-27,30-33,63,65H,17,28-29,34-55H2,1H3;2-13,15-22,25-28,56,58,71H,14,23-24,29-49H2,1H3,(H,66,74);5,7H,3-4H2,1-2H3;/p+1.

What are the key properties of CID 169430959?

CID 169430959 has a molecular weight of 4352.92 g/mol, XLogP of 28.46, 117 rotatable bonds, 5 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for CID 169430959 is sourced from PubChem (CID 169430959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).