CID 167601213

C199H302N16O65P2S4-2 — CID 167601213

About CID 167601213

CID 167601213 (PubChem CID 167601213) has the molecular formula C199H302N16O65P2S4-2 and a molecular weight of 4148.87 g/mol.

Molecular Properties

• Compound Name: CID 167601213
• PubChem CID: 167601213
• Molecular Formula: C199H302N16O65P2S4-2
• Molecular Weight: 4148.87 g/mol
• Exact Mass: 4145.92
• IUPAC Name: —
• SMILES: C.C.C.COc1ccc(C(OCC(CNC(=O)CCCCC(=O)N(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCN(CCCCC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.[H]P=[S-](=S)NC(=O)CCC(=O)OC(CNC(=O)CCCCC(=O)N(CCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)CCCN(CCCCC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)C(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.[H]P=[S-](N)=S
• InChI: InChI=1S/C98H144N8O32PS2.C98H143N7O33.3CH4.H3NPS2/c1-61-89(101-64(4)107)95(136-80(58-128-67(7)110)92(61)132-70(10)113)125-53-25-21-33-76(116)32-20-24-49-105(87(121)37-23-27-55-127-97-91(103-66(6)109)63(3)94(134-72(12)115)82(138-97)60-130-69(9)112)51-29-52-106(50-28-48-99-83(117)35-22-26-54-126-96-90(102-65(5)108)62(2)93(133-71(11)114)81(137-96)59-129-68(8)111)86(120)36-19-18-34-84(118)100-56-79(135-88(122)47-46-85(119)104-141(139)140)57-131-98(73-30-16-15-17-31-73,74-38-42-77(123-13)43-39-74)75-40-44-78(124-14)45-41-75;1-61-89(101-64(4)106)95(136-80(58-128-67(7)109)92(61)132-70(10)112)125-53-25-21-33-76(115)32-20-24-49-104(86(119)37-23-27-55-127-97-91(103-66(6)108)63(3)94(134-72(12)114)82(138-97)60-130-69(9)111)51-29-52-105(50-28-48-99-83(116)35-22-26-54-126-96-90(102-65(5)107)62(2)93(133-71(11)113)81(137-96)59-129-68(8)110)85(118)36-19-18-34-84(117)100-56-79(135-88(122)47-46-87(120)121)57-131-98(73-30-16-15-17-31-73,74-38-42-77(123-13)43-39-74)75-40-44-78(124-14)45-41-75;;;;1-4(2)3/h15-17,30-31,38-45,61-63,79-82,89-97,139H,18-29,32-37,46-60H2,1-14H3,(H,99,117)(H,100,118)(H,101,107)(H,102,108)(H,103,109)(H,104,119,140);15-17,30-31,38-45,61-63,79-82,89-97H,18-29,32-37,46-60H2,1-14H3,(H,99,116)(H,100,117)(H,101,106)(H,102,107)(H,103,108)(H,120,121);3*1H4;2H,(H2,1,3)/q-1;;;;;-1/t2*61-,62-,63-,79?,80?,81?,82?,89?,90?,91?,92-,93-,94-,95-,96-,97-;;;;/m11..../s1
• InChIKey: LCELQKGMQANPHH-KNXZIHLGSA-N
• XLogP: 16.79
• TPSA: 1033.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 68
• Rotatable Bonds: 125
• Heavy Atoms: 286
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4148.87
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	68

Frequently Asked Questions

What is the IUPAC name of CID 167601213?

The IUPAC name of CID 167601213 (CID 167601213) is not available.

What is the SMILES notation for CID 167601213?

The canonical SMILES for CID 167601213 is C.C.C.COc1ccc(C(OCC(CNC(=O)CCCCC(=O)N(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)CCCN(CCCCC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.[H]P=[S-](=S)NC(=O)CCC(=O)OC(CNC(=O)CCCCC(=O)N(CCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)CCCN(CCCCC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)C(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1NC(C)=O)COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.[H]P=[S-](N)=S.

What is the InChIKey of CID 167601213?

The InChIKey is LCELQKGMQANPHH-KNXZIHLGSA-N. The full InChI is InChI=1S/C98H144N8O32PS2.C98H143N7O33.3CH4.H3NPS2/c1-61-89(101-64(4)107)95(136-80(58-128-67(7)110)92(61)132-70(10)113)125-53-25-21-33-76(116)32-20-24-49-105(87(121)37-23-27-55-127-97-91(103-66(6)109)63(3)94(134-72(12)115)82(138-97)60-130-69(9)112)51-29-52-106(50-28-48-99-83(117)35-22-26-54-126-96-90(102-65(5)108)62(2)93(133-71(11)114)81(137-96)59-129-68(8)111)86(120)36-19-18-34-84(118)100-56-79(135-88(122)47-46-85(119)104-141(139)140)57-131-98(73-30-16-15-17-31-73,74-38-42-77(123-13)43-39-74)75-40-44-78(124-14)45-41-75;1-61-89(101-64(4)106)95(136-80(58-128-67(7)109)92(61)132-70(10)112)125-53-25-21-33-76(115)32-20-24-49-104(86(119)37-23-27-55-127-97-91(103-66(6)108)63(3)94(134-72(12)114)82(138-97)60-130-69(9)111)51-29-52-105(50-28-48-99-83(116)35-22-26-54-126-96-90(102-65(5)107)62(2)93(133-71(11)113)81(137-96)59-129-68(8)110)85(118)36-19-18-34-84(117)100-56-79(135-88(122)47-46-87(120)121)57-131-98(73-30-16-15-17-31-73,74-38-42-77(123-13)43-39-74)75-40-44-78(124-14)45-41-75;;;;1-4(2)3/h15-17,30-31,38-45,61-63,79-82,89-97,139H,18-29,32-37,46-60H2,1-14H3,(H,99,117)(H,100,118)(H,101,107)(H,102,108)(H,103,109)(H,104,119,140);15-17,30-31,38-45,61-63,79-82,89-97H,18-29,32-37,46-60H2,1-14H3,(H,99,116)(H,100,117)(H,101,106)(H,102,107)(H,103,108)(H,120,121);3*1H4;2H,(H2,1,3)/q-1;;;;;-1/t2*61-,62-,63-,79?,80?,81?,82?,89?,90?,91?,92-,93-,94-,95-,96-,97-;;;;/m11..../s1.

What are the key properties of CID 167601213?

CID 167601213 has a molecular weight of 4148.87 g/mol, XLogP of 16.79, 125 rotatable bonds, 13 hydrogen bond donors, and 68 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167601213 is sourced from PubChem (CID 167601213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).