CID 158115330

C178H262BO49S — CID 158115330

IUPAC—
SMILESC=CCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@]1(OC)C(C)(C)/C=C/C(OC)OC.C=CCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O)[C@@H](C)OCc2ccccc2)O[C@@]1(O)C(C)(C)/C=C/C=O.CCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](CC4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3.CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@]1(OC)C(C)(C)/C=C/C=O.[3H][B]SO[C@@H](CC(=O)O)C[C@@H]1CCC[C@H](C[C@@H]2CCOC3(C[C@H](C)CC[C@H]3C(C)C)O2)O1
InChIInChI=1S/C43H60O11.C42H58O10.C38H60O13.C32H44O9.C23H40BO6S/c1-10-11-12-16-19-38(44)53-41-34(27-39(45)47-6)26-36(54-43(41,50-9)42(3,4)25-24-40(48-7)49-8)28-37(31(2)51-29-32-17-14-13-15-18-32)52-30-33-20-22-35(46-5)23-21-33;1-8-9-10-11-15-19-38(44)51-40-34(27-39(45)47-6)26-36(52-42(40,48-7)41(3,4)24-16-25-43)28-37(31(2)49-29-32-17-13-12-14-18-32)50-30-33-20-22-35(46-5)23-21-33;1-6-7-8-9-13-32(41)50-36-25(19-33(42)45-5)18-30-23-31(24(2)39)49-34(43)21-26(40)20-27-11-10-12-28(47-27)22-29-15-17-46-35(48-29)14-16-37(3,4)38(36,44)51-30;1-6-7-8-12-16-28(35)40-30-25(20-29(36)38-5)19-26(41-32(30,37)31(3,4)17-13-18-33)21-27(34)23(2)39-22-24-14-10-9-11-15-24;1-15(2)21-8-7-16(3)14-23(21)27-10-9-19(29-23)11-17-5-4-6-18(28-17)12-20(30-31-24)13-22(25)26/h10,13-15,17-18,20-25,27,31,36-37,40-41H,1,11-12,16,19,26,28-30H2,2-9H3;12-14,16-18,20-25,27,31,36-37,40H,8-11,15,19,26,28-30H2,1-7H3;14,16,19,24,26-31,35-36,39-40,44H,6-13,15,17-18,20-23H2,1-5H3;6,9-11,13-15,17-18,20,23,26-27,30,34,37H,1,7-8,12,16,19,21-22H2,2-5H3;15-21,24H,4-14H2,1-3H3,(H,25,26)/b25-24+,34-27+;24-16+,34-27+;16-14-,25-19+;17-13+,25-20+;/t31-,36+,37?,41+,43-;31-,36+,37?,40+,42-;24-,26-,27+,28-,29?,30+,31-,35+,36+,38-;23-,26+,27-,30+,32-;16-,17-,18+,19+,20-,21+,23?/m11111/s1/i;;;;24T
InChIKeySLUNTYCWENHAJG-UUMVYDMBSA-N
MW3230.89 g/mol
LogP28.83
Rot. Bonds79

About CID 158115330

CID 158115330 (PubChem CID 158115330) has the molecular formula C178H262BO49S and a molecular weight of 3230.89 g/mol.

Molecular Properties

Compound NameCID 158115330
PubChem CID158115330
Molecular FormulaC178H262BO49S
Molecular Weight3230.89 g/mol
Exact Mass3228.79
IUPAC Name—
SMILESC=CCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@]1(OC)C(C)(C)/C=C/C(OC)OC.C=CCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O)[C@@H](C)OCc2ccccc2)O[C@@]1(O)C(C)(C)/C=C/C=O.CCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](CC4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3.CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@]1(OC)C(C)(C)/C=C/C=O.[3H][B]SO[C@@H](CC(=O)O)C[C@@H]1CCC[C@H](C[C@@H]2CCOC3(C[C@H](C)CC[C@H]3C(C)C)O2)O1
InChIInChI=1S/C43H60O11.C42H58O10.C38H60O13.C32H44O9.C23H40BO6S/c1-10-11-12-16-19-38(44)53-41-34(27-39(45)47-6)26-36(54-43(41,50-9)42(3,4)25-24-40(48-7)49-8)28-37(31(2)51-29-32-17-14-13-15-18-32)52-30-33-20-22-35(46-5)23-21-33;1-8-9-10-11-15-19-38(44)51-40-34(27-39(45)47-6)26-36(52-42(40,48-7)41(3,4)24-16-25-43)28-37(31(2)49-29-32-17-13-12-14-18-32)50-30-33-20-22-35(46-5)23-21-33;1-6-7-8-9-13-32(41)50-36-25(19-33(42)45-5)18-30-23-31(24(2)39)49-34(43)21-26(40)20-27-11-10-12-28(47-27)22-29-15-17-46-35(48-29)14-16-37(3,4)38(36,44)51-30;1-6-7-8-12-16-28(35)40-30-25(20-29(36)38-5)19-26(41-32(30,37)31(3,4)17-13-18-33)21-27(34)23(2)39-22-24-14-10-9-11-15-24;1-15(2)21-8-7-16(3)14-23(21)27-10-9-19(29-23)11-17-5-4-6-18(28-17)12-20(30-31-24)13-22(25)26/h10,13-15,17-18,20-25,27,31,36-37,40-41H,1,11-12,16,19,26,28-30H2,2-9H3;12-14,16-18,20-25,27,31,36-37,40H,8-11,15,19,26,28-30H2,1-7H3;14,16,19,24,26-31,35-36,39-40,44H,6-13,15,17-18,20-23H2,1-5H3;6,9-11,13-15,17-18,20,23,26-27,30,34,37H,1,7-8,12,16,19,21-22H2,2-5H3;15-21,24H,4-14H2,1-3H3,(H,25,26)/b25-24+,34-27+;24-16+,34-27+;16-14-,25-19+;17-13+,25-20+;/t31-,36+,37?,41+,43-;31-,36+,37?,40+,42-;24-,26-,27+,28-,29?,30+,31-,35+,36+,38-;23-,26+,27-,30+,32-;16-,17-,18+,19+,20-,21+,23?/m11111/s1/i;;;;24T
InChIKeySLUNTYCWENHAJG-UUMVYDMBSA-N
XLogP28.83
TPSA612.35 Ų
H-Bond Donors6
H-Bond Acceptors49
Rotatable Bonds79
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003230.89
LogP ≤ 528.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1049

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Frequently Asked Questions

What is the IUPAC name of CID 158115330?
The IUPAC name of CID 158115330 (CID 158115330) is not available.
What is the SMILES notation for CID 158115330?
The canonical SMILES for CID 158115330 is C=CCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@]1(OC)C(C)(C)/C=C/C(OC)OC.C=CCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O)[C@@H](C)OCc2ccccc2)O[C@@]1(O)C(C)(C)/C=C/C=O.CCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](CC4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3.CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](CC(OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@]1(OC)C(C)(C)/C=C/C=O.[3H][B]SO[C@@H](CC(=O)O)C[C@@H]1CCC[C@H](C[C@@H]2CCOC3(C[C@H](C)CC[C@H]3C(C)C)O2)O1.
What is the InChIKey of CID 158115330?
The InChIKey is SLUNTYCWENHAJG-UUMVYDMBSA-N. The full InChI is InChI=1S/C43H60O11.C42H58O10.C38H60O13.C32H44O9.C23H40BO6S/c1-10-11-12-16-19-38(44)53-41-34(27-39(45)47-6)26-36(54-43(41,50-9)42(3,4)25-24-40(48-7)49-8)28-37(31(2)51-29-32-17-14-13-15-18-32)52-30-33-20-22-35(46-5)23-21-33;1-8-9-10-11-15-19-38(44)51-40-34(27-39(45)47-6)26-36(52-42(40,48-7)41(3,4)24-16-25-43)28-37(31(2)49-29-32-17-13-12-14-18-32)50-30-33-20-22-35(46-5)23-21-33;1-6-7-8-9-13-32(41)50-36-25(19-33(42)45-5)18-30-23-31(24(2)39)49-34(43)21-26(40)20-27-11-10-12-28(47-27)22-29-15-17-46-35(48-29)14-16-37(3,4)38(36,44)51-30;1-6-7-8-12-16-28(35)40-30-25(20-29(36)38-5)19-26(41-32(30,37)31(3,4)17-13-18-33)21-27(34)23(2)39-22-24-14-10-9-11-15-24;1-15(2)21-8-7-16(3)14-23(21)27-10-9-19(29-23)11-17-5-4-6-18(28-17)12-20(30-31-24)13-22(25)26/h10,13-15,17-18,20-25,27,31,36-37,40-41H,1,11-12,16,19,26,28-30H2,2-9H3;12-14,16-18,20-25,27,31,36-37,40H,8-11,15,19,26,28-30H2,1-7H3;14,16,19,24,26-31,35-36,39-40,44H,6-13,15,17-18,20-23H2,1-5H3;6,9-11,13-15,17-18,20,23,26-27,30,34,37H,1,7-8,12,16,19,21-22H2,2-5H3;15-21,24H,4-14H2,1-3H3,(H,25,26)/b25-24+,34-27+;24-16+,34-27+;16-14-,25-19+;17-13+,25-20+;/t31-,36+,37?,41+,43-;31-,36+,37?,40+,42-;24-,26-,27+,28-,29?,30+,31-,35+,36+,38-;23-,26+,27-,30+,32-;16-,17-,18+,19+,20-,21+,23?/m11111/s1/i;;;;24T.
What are the key properties of CID 158115330?
CID 158115330 has a molecular weight of 3230.89 g/mol, XLogP of 28.83, 79 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158115330 is sourced from PubChem (CID 158115330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).