CID 158847313

C202H308N16O64PS2W2- — CID 158847313

About CID 158847313

CID 158847313 (PubChem CID 158847313) has the molecular formula C202H308N16O64PS2W2- and a molecular weight of 4447.52 g/mol.

Molecular Properties

• Compound Name: CID 158847313
• PubChem CID: 158847313
• Molecular Formula: C202H308N16O64PS2W2-
• Molecular Weight: 4447.52 g/mol
• Exact Mass: 4444.95
• IUPAC Name: —
• SMILES: CCN(CC)CC.COc1ccc(C(OCC(O)C(=O)N(CCCCN(CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(OC(=O)CCC(=O)O)C(=O)N(CCCCN(CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C1CCC(=O)O1.[H]P=[S-](N)=S.[W].[W]
• InChI: InChI=1S/C98H145N7O32.C94H141N7O29.C6H15N.C4H4O3.H3NPS2.2W/c1-62-88(101-65(4)106)95(135-79(58-127-68(7)109)91(62)131-71(10)112)124-55-29-18-15-24-36-83(115)99-49-32-53-104(85(117)38-26-17-20-31-57-126-97-90(103-67(6)108)64(3)93(133-73(12)114)81(137-97)60-129-70(9)111)51-27-28-52-105(54-33-50-100-84(116)37-25-16-19-30-56-125-96-89(102-66(5)107)63(2)92(132-72(11)113)80(136-96)59-128-69(8)110)94(121)82(134-87(120)48-47-86(118)119)61-130-98(74-34-22-21-23-35-74,75-39-43-77(122-13)44-40-75)76-41-45-78(123-14)46-42-76;1-60-84(97-63(4)102)91(128-78(57-121-66(7)105)87(60)125-69(10)108)118-53-29-18-15-24-36-81(112)95-47-32-51-100(83(114)38-26-17-20-31-55-120-93-86(99-65(6)104)62(3)89(127-71(12)110)80(130-93)59-123-68(9)107)49-27-28-50-101(90(115)77(111)56-124-94(72-34-22-21-23-35-72,73-39-43-75(116-13)44-40-73)74-41-45-76(117-14)46-42-74)52-33-48-96-82(113)37-25-16-19-30-54-119-92-85(98-64(5)103)61(2)88(126-70(11)109)79(129-92)58-122-67(8)106;1-4-7(5-2)6-3;5-3-1-2-4(6)7-3;1-4(2)3;;/h21-23,34-35,39-46,62-64,79-82,88-93,95-97H,15-20,24-33,36-38,47-61H2,1-14H3,(H,99,115)(H,100,116)(H,101,106)(H,102,107)(H,103,108)(H,118,119);21-23,34-35,39-46,60-62,77-80,84-89,91-93,111H,15-20,24-33,36-38,47-59H2,1-14H3,(H,95,112)(H,96,113)(H,97,102)(H,98,103)(H,99,104);4-6H2,1-3H3;1-2H2;2H,(H2,1,3);;/q;;;;-1;;/t62-,63?,64-,79?,80?,81?,82?,88?,89?,90?,91-,92-,93-,95-,96-,97-;60-,61-,62-,77?,78?,79?,80?,84?,85?,86?,87-,88-,89-,91-,92-,93-;;;;;/m11...../s1
• InChIKey: UQMDYJUZNYZTKA-YGOJFAPZSA-N
• XLogP: 17.22
• TPSA: 1010.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 66
• Rotatable Bonds: 123
• Heavy Atoms: 287
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4447.52
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	66

Frequently Asked Questions

What is the IUPAC name of CID 158847313?

The IUPAC name of CID 158847313 (CID 158847313) is not available.

What is the SMILES notation for CID 158847313?

The canonical SMILES for CID 158847313 is CCN(CC)CC.COc1ccc(C(OCC(O)C(=O)N(CCCCN(CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(OC(=O)CCC(=O)O)C(=O)N(CCCCN(CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCNC(=O)CCCCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C1CCC(=O)O1.[H]P=[S-](N)=S.[W].[W].

What is the InChIKey of CID 158847313?

The InChIKey is UQMDYJUZNYZTKA-YGOJFAPZSA-N. The full InChI is InChI=1S/C98H145N7O32.C94H141N7O29.C6H15N.C4H4O3.H3NPS2.2W/c1-62-88(101-65(4)106)95(135-79(58-127-68(7)109)91(62)131-71(10)112)124-55-29-18-15-24-36-83(115)99-49-32-53-104(85(117)38-26-17-20-31-57-126-97-90(103-67(6)108)64(3)93(133-73(12)114)81(137-97)60-129-70(9)111)51-27-28-52-105(54-33-50-100-84(116)37-25-16-19-30-56-125-96-89(102-66(5)107)63(2)92(132-72(11)113)80(136-96)59-128-69(8)110)94(121)82(134-87(120)48-47-86(118)119)61-130-98(74-34-22-21-23-35-74,75-39-43-77(122-13)44-40-75)76-41-45-78(123-14)46-42-76;1-60-84(97-63(4)102)91(128-78(57-121-66(7)105)87(60)125-69(10)108)118-53-29-18-15-24-36-81(112)95-47-32-51-100(83(114)38-26-17-20-31-55-120-93-86(99-65(6)104)62(3)89(127-71(12)110)80(130-93)59-123-68(9)107)49-27-28-50-101(90(115)77(111)56-124-94(72-34-22-21-23-35-72,73-39-43-75(116-13)44-40-73)74-41-45-76(117-14)46-42-74)52-33-48-96-82(113)37-25-16-19-30-54-119-92-85(98-64(5)103)61(2)88(126-70(11)109)79(129-92)58-122-67(8)106;1-4-7(5-2)6-3;5-3-1-2-4(6)7-3;1-4(2)3;;/h21-23,34-35,39-46,62-64,79-82,88-93,95-97H,15-20,24-33,36-38,47-61H2,1-14H3,(H,99,115)(H,100,116)(H,101,106)(H,102,107)(H,103,108)(H,118,119);21-23,34-35,39-46,60-62,77-80,84-89,91-93,111H,15-20,24-33,36-38,47-59H2,1-14H3,(H,95,112)(H,96,113)(H,97,102)(H,98,103)(H,99,104);4-6H2,1-3H3;1-2H2;2H,(H2,1,3);;/q;;;;-1;;/t62-,63?,64-,79?,80?,81?,82?,88?,89?,90?,91-,92-,93-,95-,96-,97-;60-,61-,62-,77?,78?,79?,80?,84?,85?,86?,87-,88-,89-,91-,92-,93-;;;;;/m11...../s1.

What are the key properties of CID 158847313?

CID 158847313 has a molecular weight of 4447.52 g/mol, XLogP of 17.22, 123 rotatable bonds, 13 hydrogen bond donors, and 66 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158847313 is sourced from PubChem (CID 158847313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).