CID 162124337

C232H440O188P24S9-48 — CID 162124337

IUPAC—
SMILESCOCCOCCOC1C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](O[O-])C(OCCOCCOC)[C@@H]1OP(=O)([O-])[O-].COCCOCCOC1C(OP=S([O-])[O-])[C@H](OP=S([O-])[O-])[C@H](C)C(OCCOCCOC)[C@@H]1OP=S([O-])[O-].COCCOCCOC1C(O[O-])[C@@H](OCCOCCOC)C(OP(=O)([O-])[O-])C(OCCOCCOC)[C@H]1OP(=O)([O-])[O-].COCCOCCOCCOCCOCCOCCOCCOC1C(OP=S([O-])[O-])C(OP=S([O-])[O-])[C@H](C)C(OCCOCCOCCOCCOCCOCCOCCOC)[C@@H]1OP=S([O-])[O-].COCCOCCOCCOCCOCCOCCOCCOC1C(O[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OCCOCCOCCOCCOCCOCCOCCOC)[C@H]1OP(=O)([O-])[O-].COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1C(OP=S([O-])[O-])[C@H](OP=S([O-])[O-])[C@H](C)C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[C@@H]1OP=S([O-])[O-].COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1C(O[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[C@H]1OP(=O)([O-])[O-].O=P[O-].O=P[O-].O=P[O-].O=P[O-]
InChIInChI=1S/C53H103O33P3S3.C52H107O38P3.C37H71O25P3S3.C36H75O30P3.C21H44O19P2.C17H31O15P3S3.C16H35O20P3.4HO2P/c1-48-49(82-46-44-80-42-40-78-38-36-76-34-32-74-30-28-72-26-24-70-22-20-68-18-16-66-14-12-64-10-8-62-6-4-60-2)52(85-88-91(56)57)51(53(86-89-92(58)59)50(48)84-87-90(54)55)83-47-45-81-43-41-79-39-37-77-35-33-75-31-29-73-27-25-71-23-21-69-19-17-67-15-13-65-11-9-63-7-5-61-3;1-63-3-5-65-7-9-67-11-13-69-15-17-71-19-21-73-23-25-75-27-29-77-31-33-79-35-37-81-39-41-83-43-45-85-47-49(87-53)52(90-93(60,61)62)51(89-92(57,58)59)48(50(47)88-91(54,55)56)86-46-44-84-42-40-82-38-36-80-34-32-78-30-28-76-26-24-74-22-20-72-18-16-70-14-12-68-10-8-66-6-4-64-2;1-32-33(58-30-28-56-26-24-54-22-20-52-18-16-50-14-12-48-10-8-46-6-4-44-2)36(61-64-67(40)41)35(37(62-65-68(42)43)34(32)60-63-66(38)39)59-31-29-57-27-25-55-23-21-53-19-17-51-15-13-49-11-9-47-7-5-45-3;1-47-3-5-49-7-9-51-11-13-53-15-17-55-19-21-57-23-25-59-27-29-61-31-33(63-37)36(66-69(44,45)46)35(65-68(41,42)43)32(34(31)64-67(38,39)40)62-30-28-60-26-24-58-22-20-56-18-16-54-14-12-52-10-8-50-6-4-48-2;1-29-4-7-32-10-13-35-16-19(38-22)17(36-14-11-33-8-5-30-2)21(40-42(26,27)28)18(20(16)39-41(23,24)25)37-15-12-34-9-6-31-3;1-12-13(28-10-8-26-6-4-24-2)16(31-34-37(20)21)15(29-11-9-27-7-5-25-3)17(32-35-38(22)23)14(12)30-33-36(18)19;1-27-3-5-29-7-9-31-11-13(33-17)16(36-39(24,25)26)15(35-38(21,22)23)12(14(11)34-37(18,19)20)32-10-8-30-6-4-28-2;4*1-3-2/h48-53H,4-47H2,1-3H3;47-53H,3-46H2,1-2H3,(H2,54,55,56)(H2,57,58,59)(H2,60,61,62);32-37H,4-31H2,1-3H3;31-37H,3-30H2,1-2H3,(H2,38,39,40)(H2,41,42,43)(H2,44,45,46);16-22H,4-15H2,1-3H3,(H2,23,24,25)(H2,26,27,28);12-17H,4-11H2,1-3H3;11-17H,3-10H2,1-2H3,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26);4*(H,1,2)/q-6;;-6;;;-6;;;;;/p-30/t48-,49?,50-,51?,52+,53?;47?,48?,49?,50-,51?,52+;32-,33?,34?,35?,36+,37?;31?,32?,33?,34-,35?,36+;16-,17?,18?,19?,20?,21+;12-,13?,14-,15?,16+,17?;11?,12?,13-,14+,15?,16-;;;;/m1010111..../s1
InChIKeyZHVDIWJUHMGCMD-WTXKCYEPSA-A
MW7269.86 g/mol
LogP-22.87
Rot. Bonds317

About CID 162124337

CID 162124337 (PubChem CID 162124337) has the molecular formula C232H440O188P24S9-48 and a molecular weight of 7269.86 g/mol.

Molecular Properties

Compound NameCID 162124337
PubChem CID162124337
Molecular FormulaC232H440O188P24S9-48
Molecular Weight7269.86 g/mol
Exact Mass7265.63
IUPAC Name—
SMILESCOCCOCCOC1C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](O[O-])C(OCCOCCOC)[C@@H]1OP(=O)([O-])[O-].COCCOCCOC1C(OP=S([O-])[O-])[C@H](OP=S([O-])[O-])[C@H](C)C(OCCOCCOC)[C@@H]1OP=S([O-])[O-].COCCOCCOC1C(O[O-])[C@@H](OCCOCCOC)C(OP(=O)([O-])[O-])C(OCCOCCOC)[C@H]1OP(=O)([O-])[O-].COCCOCCOCCOCCOCCOCCOCCOC1C(OP=S([O-])[O-])C(OP=S([O-])[O-])[C@H](C)C(OCCOCCOCCOCCOCCOCCOCCOC)[C@@H]1OP=S([O-])[O-].COCCOCCOCCOCCOCCOCCOCCOC1C(O[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OCCOCCOCCOCCOCCOCCOCCOC)[C@H]1OP(=O)([O-])[O-].COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1C(OP=S([O-])[O-])[C@H](OP=S([O-])[O-])[C@H](C)C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[C@@H]1OP=S([O-])[O-].COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1C(O[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[C@H]1OP(=O)([O-])[O-].O=P[O-].O=P[O-].O=P[O-].O=P[O-]
InChIInChI=1S/C53H103O33P3S3.C52H107O38P3.C37H71O25P3S3.C36H75O30P3.C21H44O19P2.C17H31O15P3S3.C16H35O20P3.4HO2P/c1-48-49(82-46-44-80-42-40-78-38-36-76-34-32-74-30-28-72-26-24-70-22-20-68-18-16-66-14-12-64-10-8-62-6-4-60-2)52(85-88-91(56)57)51(53(86-89-92(58)59)50(48)84-87-90(54)55)83-47-45-81-43-41-79-39-37-77-35-33-75-31-29-73-27-25-71-23-21-69-19-17-67-15-13-65-11-9-63-7-5-61-3;1-63-3-5-65-7-9-67-11-13-69-15-17-71-19-21-73-23-25-75-27-29-77-31-33-79-35-37-81-39-41-83-43-45-85-47-49(87-53)52(90-93(60,61)62)51(89-92(57,58)59)48(50(47)88-91(54,55)56)86-46-44-84-42-40-82-38-36-80-34-32-78-30-28-76-26-24-74-22-20-72-18-16-70-14-12-68-10-8-66-6-4-64-2;1-32-33(58-30-28-56-26-24-54-22-20-52-18-16-50-14-12-48-10-8-46-6-4-44-2)36(61-64-67(40)41)35(37(62-65-68(42)43)34(32)60-63-66(38)39)59-31-29-57-27-25-55-23-21-53-19-17-51-15-13-49-11-9-47-7-5-45-3;1-47-3-5-49-7-9-51-11-13-53-15-17-55-19-21-57-23-25-59-27-29-61-31-33(63-37)36(66-69(44,45)46)35(65-68(41,42)43)32(34(31)64-67(38,39)40)62-30-28-60-26-24-58-22-20-56-18-16-54-14-12-52-10-8-50-6-4-48-2;1-29-4-7-32-10-13-35-16-19(38-22)17(36-14-11-33-8-5-30-2)21(40-42(26,27)28)18(20(16)39-41(23,24)25)37-15-12-34-9-6-31-3;1-12-13(28-10-8-26-6-4-24-2)16(31-34-37(20)21)15(29-11-9-27-7-5-25-3)17(32-35-38(22)23)14(12)30-33-36(18)19;1-27-3-5-29-7-9-31-11-13(33-17)16(36-39(24,25)26)15(35-38(21,22)23)12(14(11)34-37(18,19)20)32-10-8-30-6-4-28-2;4*1-3-2/h48-53H,4-47H2,1-3H3;47-53H,3-46H2,1-2H3,(H2,54,55,56)(H2,57,58,59)(H2,60,61,62);32-37H,4-31H2,1-3H3;31-37H,3-30H2,1-2H3,(H2,38,39,40)(H2,41,42,43)(H2,44,45,46);16-22H,4-15H2,1-3H3,(H2,23,24,25)(H2,26,27,28);12-17H,4-11H2,1-3H3;11-17H,3-10H2,1-2H3,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26);4*(H,1,2)/q-6;;-6;;;-6;;;;;/p-30/t48-,49?,50-,51?,52+,53?;47?,48?,49?,50-,51?,52+;32-,33?,34?,35?,36+,37?;31?,32?,33?,34-,35?,36+;16-,17?,18?,19?,20?,21+;12-,13?,14-,15?,16+,17?;11?,12?,13-,14+,15?,16-;;;;/m1010111..../s1
InChIKeyZHVDIWJUHMGCMD-WTXKCYEPSA-A
XLogP-22.87
TPSA2516.68 Ų
H-Bond Donors
H-Bond Acceptors188
Rotatable Bonds317
Heavy Atoms453
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5007269.86
LogP ≤ 5-22.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 10188

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Related Compounds

[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxidooxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 140650798
[(1R,2S,3S,4S,5S,6S)-2,5-dimethyl-3-[2-[2-[(1S,2S,3R,4R,5S,6R)-2-methyl-3,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,6-diphosphonatooxycyclohexyl] phosphate;[(1S,2R,3S,4S,5R,6R)-2-methyl-3-[2-[2-[(1R,2R,3R,4S,5R,6R)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 163475202
ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate
CID 163709944
[(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane
CID 162124338
[2-[(2,3,4,5,6-pentaphosphonatooxycyclohexyl)oxymethoxy]-3,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
CID 162477310
hexacopper;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
CID 3048317
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl sulfate
CID 20775345
CID 126963567
CID 126963567
(7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane
CID 168771003
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962

Frequently Asked Questions

What is the IUPAC name of CID 162124337?
The IUPAC name of CID 162124337 (CID 162124337) is not available.
What is the SMILES notation for CID 162124337?
The canonical SMILES for CID 162124337 is COCCOCCOC1C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](O[O-])C(OCCOCCOC)[C@@H]1OP(=O)([O-])[O-].COCCOCCOC1C(OP=S([O-])[O-])[C@H](OP=S([O-])[O-])[C@H](C)C(OCCOCCOC)[C@@H]1OP=S([O-])[O-].COCCOCCOC1C(O[O-])[C@@H](OCCOCCOC)C(OP(=O)([O-])[O-])C(OCCOCCOC)[C@H]1OP(=O)([O-])[O-].COCCOCCOCCOCCOCCOCCOCCOC1C(OP=S([O-])[O-])C(OP=S([O-])[O-])[C@H](C)C(OCCOCCOCCOCCOCCOCCOCCOC)[C@@H]1OP=S([O-])[O-].COCCOCCOCCOCCOCCOCCOCCOC1C(O[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OCCOCCOCCOCCOCCOCCOCCOC)[C@H]1OP(=O)([O-])[O-].COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1C(OP=S([O-])[O-])[C@H](OP=S([O-])[O-])[C@H](C)C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[C@@H]1OP=S([O-])[O-].COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1C(O[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[C@H]1OP(=O)([O-])[O-].O=P[O-].O=P[O-].O=P[O-].O=P[O-].
What is the InChIKey of CID 162124337?
The InChIKey is ZHVDIWJUHMGCMD-WTXKCYEPSA-A. The full InChI is InChI=1S/C53H103O33P3S3.C52H107O38P3.C37H71O25P3S3.C36H75O30P3.C21H44O19P2.C17H31O15P3S3.C16H35O20P3.4HO2P/c1-48-49(82-46-44-80-42-40-78-38-36-76-34-32-74-30-28-72-26-24-70-22-20-68-18-16-66-14-12-64-10-8-62-6-4-60-2)52(85-88-91(56)57)51(53(86-89-92(58)59)50(48)84-87-90(54)55)83-47-45-81-43-41-79-39-37-77-35-33-75-31-29-73-27-25-71-23-21-69-19-17-67-15-13-65-11-9-63-7-5-61-3;1-63-3-5-65-7-9-67-11-13-69-15-17-71-19-21-73-23-25-75-27-29-77-31-33-79-35-37-81-39-41-83-43-45-85-47-49(87-53)52(90-93(60,61)62)51(89-92(57,58)59)48(50(47)88-91(54,55)56)86-46-44-84-42-40-82-38-36-80-34-32-78-30-28-76-26-24-74-22-20-72-18-16-70-14-12-68-10-8-66-6-4-64-2;1-32-33(58-30-28-56-26-24-54-22-20-52-18-16-50-14-12-48-10-8-46-6-4-44-2)36(61-64-67(40)41)35(37(62-65-68(42)43)34(32)60-63-66(38)39)59-31-29-57-27-25-55-23-21-53-19-17-51-15-13-49-11-9-47-7-5-45-3;1-47-3-5-49-7-9-51-11-13-53-15-17-55-19-21-57-23-25-59-27-29-61-31-33(63-37)36(66-69(44,45)46)35(65-68(41,42)43)32(34(31)64-67(38,39)40)62-30-28-60-26-24-58-22-20-56-18-16-54-14-12-52-10-8-50-6-4-48-2;1-29-4-7-32-10-13-35-16-19(38-22)17(36-14-11-33-8-5-30-2)21(40-42(26,27)28)18(20(16)39-41(23,24)25)37-15-12-34-9-6-31-3;1-12-13(28-10-8-26-6-4-24-2)16(31-34-37(20)21)15(29-11-9-27-7-5-25-3)17(32-35-38(22)23)14(12)30-33-36(18)19;1-27-3-5-29-7-9-31-11-13(33-17)16(36-39(24,25)26)15(35-38(21,22)23)12(14(11)34-37(18,19)20)32-10-8-30-6-4-28-2;4*1-3-2/h48-53H,4-47H2,1-3H3;47-53H,3-46H2,1-2H3,(H2,54,55,56)(H2,57,58,59)(H2,60,61,62);32-37H,4-31H2,1-3H3;31-37H,3-30H2,1-2H3,(H2,38,39,40)(H2,41,42,43)(H2,44,45,46);16-22H,4-15H2,1-3H3,(H2,23,24,25)(H2,26,27,28);12-17H,4-11H2,1-3H3;11-17H,3-10H2,1-2H3,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26);4*(H,1,2)/q-6;;-6;;;-6;;;;;/p-30/t48-,49?,50-,51?,52+,53?;47?,48?,49?,50-,51?,52+;32-,33?,34?,35?,36+,37?;31?,32?,33?,34-,35?,36+;16-,17?,18?,19?,20?,21+;12-,13?,14-,15?,16+,17?;11?,12?,13-,14+,15?,16-;;;;/m1010111..../s1.
What are the key properties of CID 162124337?
CID 162124337 has a molecular weight of 7269.86 g/mol, XLogP of -22.87, 317 rotatable bonds, 0 hydrogen bond donors, and 188 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162124337 is sourced from PubChem (CID 162124337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).