CID 163757641

C182H293N17O60P2S4W2-2 — CID 163757641

About CID 163757641

CID 163757641 (PubChem CID 163757641) has the molecular formula C182H293N17O60P2S4W2-2 and a molecular weight of 4237.30 g/mol.

Molecular Properties

• Compound Name: CID 163757641
• PubChem CID: 163757641
• Molecular Formula: C182H293N17O60P2S4W2-2
• Molecular Weight: 4237.30 g/mol
• Exact Mass: 4234.78
• IUPAC Name: —
• SMILES: CCN(CC)CC.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@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.[H]P=[S-](=S)NC(=O)CCC(=O)OC(CC)C(=O)N(CCCCN(CCCNC(=O)CCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)C(=O)CCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)CCCNC(=O)CCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O.[H]P=[S-](N)=S.[W].[W]
• InChI: InChI=1S/C98H145N7O32.C78H130N8O28PS2.C6H15N.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;1-14-60(111-68(100)35-34-66(98)84-117(115)116)75(101)86(41-30-37-80-65(97)32-22-16-19-27-43-103-77-70(82-52(6)88)49(3)73(109-58(12)94)62(113-77)46-106-55(9)91)39-25-24-38-85(67(99)33-23-17-20-28-44-104-78-71(83-53(7)89)50(4)74(110-59(13)95)63(114-78)47-107-56(10)92)40-29-36-79-64(96)31-21-15-18-26-42-102-76-69(81-51(5)87)48(2)72(108-57(11)93)61(112-76)45-105-54(8)90;1-4-7(5-2)6-3;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);48-50,60-63,69-74,76-78,115H,14-47H2,1-13H3,(H,79,96)(H,80,97)(H,81,87)(H,82,88)(H,83,89)(H,84,98,116);4-6H2,1-3H3;2H,(H2,1,3);;/q;-1;;-1;;/t62-,63-,64-,79?,80?,81?,82?,88?,89?,90?,91-,92-,93-,95-,96-,97-;48-,49-,50-,60?,61?,62?,63?,69?,70?,71?,72-,73-,74-,76-,77-,78-;;;;/m11..../s1
• InChIKey: ZDYFTOJWSCAUCE-RFQXTRLDSA-N
• XLogP: 14.25
• TPSA: 974.55 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 64
• Rotatable Bonds: 121
• Heavy Atoms: 267
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4237.30
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	64

Frequently Asked Questions

What is the IUPAC name of CID 163757641?

The IUPAC name of CID 163757641 (CID 163757641) is not available.

What is the SMILES notation for CID 163757641?

The canonical SMILES for CID 163757641 is CCN(CC)CC.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@H](C)C2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.[H]P=[S-](=S)NC(=O)CCC(=O)OC(CC)C(=O)N(CCCCN(CCCNC(=O)CCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)C(=O)CCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)CCCNC(=O)CCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O.[H]P=[S-](N)=S.[W].[W].

What is the InChIKey of CID 163757641?

The InChIKey is ZDYFTOJWSCAUCE-RFQXTRLDSA-N. The full InChI is InChI=1S/C98H145N7O32.C78H130N8O28PS2.C6H15N.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;1-14-60(111-68(100)35-34-66(98)84-117(115)116)75(101)86(41-30-37-80-65(97)32-22-16-19-27-43-103-77-70(82-52(6)88)49(3)73(109-58(12)94)62(113-77)46-106-55(9)91)39-25-24-38-85(67(99)33-23-17-20-28-44-104-78-71(83-53(7)89)50(4)74(110-59(13)95)63(114-78)47-107-56(10)92)40-29-36-79-64(96)31-21-15-18-26-42-102-76-69(81-51(5)87)48(2)72(108-57(11)93)61(112-76)45-105-54(8)90;1-4-7(5-2)6-3;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);48-50,60-63,69-74,76-78,115H,14-47H2,1-13H3,(H,79,96)(H,80,97)(H,81,87)(H,82,88)(H,83,89)(H,84,98,116);4-6H2,1-3H3;2H,(H2,1,3);;/q;-1;;-1;;/t62-,63-,64-,79?,80?,81?,82?,88?,89?,90?,91-,92-,93-,95-,96-,97-;48-,49-,50-,60?,61?,62?,63?,69?,70?,71?,72-,73-,74-,76-,77-,78-;;;;/m11..../s1.

What are the key properties of CID 163757641?

CID 163757641 has a molecular weight of 4237.30 g/mol, XLogP of 14.25, 121 rotatable bonds, 13 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163757641 is sourced from PubChem (CID 163757641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).