CID 163985967

C202H311BN16O73U — CID 163985967

IUPAC
SMILESCC[C@@]1(C)CN(C(=O)CCC(=O)NCC(=O)Cc2cc(C(=O)N[C@H](CCC(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)C(=O)CCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)C3NC(C)=O)cc(C(=O)N[C@H](CCC(=O)CCCOCCOC3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]3C)C(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)c2)C[C@@]1(C)CO.CC[C@H]1OC(OCCOCCNC(=O)CC[C@@H](NC(=O)c2cc(CC(=O)CNC(=O)CCC(=O)N3C[C@](C)(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)[C@](C)(CO)C3)cc(C(=O)N[C@H](CCC(=O)CCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)C3C)C(=O)NCCOCCOC3O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]3C)c2)C(=O)CCCOCCOC2O[C@H](CO)[C@H](C)[C@H](C)[C@H]2NC(C)=O)[C@H](NC(C)=O)[C@@H](C)[C@H]1C.O=C1CCC(=O)O1.[3H][B].[U]
InChIInChI=1S/C111H166N8O33.C87H140N8O37.C4H4O3.BH.U/c1-17-91-69(4)71(6)98(115-75(10)123)107(149-91)145-54-50-141-45-41-112-95(129)38-37-88(90(128)26-22-44-140-48-53-146-108-99(116-76(11)124)72(7)70(5)92(60-120)150-108)117-102(134)79-55-78(57-85(127)59-114-96(130)39-40-97(131)119-63-109(13,65-122)110(14,64-119)66-148-111(81-23-19-18-20-24-81,82-27-32-86(137-15)33-28-82)83-29-34-87(138-16)35-30-83)56-80(58-79)103(135)118-89(36-31-84(126)25-21-43-139-47-51-144-106-74(9)100(132)101(133)93(61-121)151-106)104(136)113-42-46-142-49-52-143-105-73(8)67(2)68(3)94(152-105)62-147-77(12)125;1-11-86(9)45-95(46-87(86,10)47-99)69(109)21-20-68(108)90-40-59(105)38-55-36-56(79(116)93-60(62(106)15-13-25-120-29-34-125-84-70(91-51(5)100)76(114)74(112)64(42-97)130-84)18-19-67(107)88-22-26-121-31-35-126-85-71(92-52(6)101)77(115)75(113)65(43-98)131-85)39-57(37-55)80(117)94-61(81(118)89-23-27-122-30-33-124-83-50(4)72(110)73(111)63(41-96)129-83)17-16-58(104)14-12-24-119-28-32-123-82-49(3)48(2)78(128-54(8)103)66(132-82)44-127-53(7)102;5-3-1-2-4(6)7-3;;/h18-20,23-24,27-30,32-35,55-56,58,67-74,88-89,91-94,98-101,105-108,120-122,132-133H,17,21-22,25-26,31,36-54,57,59-66H2,1-16H3,(H,112,129)(H,113,136)(H,114,130)(H,115,123)(H,116,124)(H,117,134)(H,118,135);36-37,39,48-50,60-61,63-66,70-78,82-85,96-99,110-115H,11-35,38,40-47H2,1-10H3,(H,88,107)(H,89,118)(H,90,108)(H,91,100)(H,92,101)(H,93,116)(H,94,117);1-2H2;1H;/t67-,68+,69+,70+,71-,72-,73+,74?,88+,89+,91+,92+,93+,94+,98+,99+,100+,101-,105?,106?,107?,108?,109-,110+;48-,49-,50-,60-,61-,63-,64-,65-,66-,70?,71-,72-,73+,74+,75+,76-,77-,78-,82?,83?,84?,85?,86+,87+;;;/m01.../s1/i;;;1T;
InChIKeyDTYABRAVQADIET-YQFSYCCKSA-N
MW4382.60 g/mol
LogP0.49
Rot. Bonds124

About CID 163985967

CID 163985967 (PubChem CID 163985967) has the molecular formula C202H311BN16O73U and a molecular weight of 4382.60 g/mol.

Molecular Properties

Compound NameCID 163985967
PubChem CID163985967
Molecular FormulaC202H311BN16O73U
Molecular Weight4382.60 g/mol
Exact Mass4380.18
IUPAC Name
SMILESCC[C@@]1(C)CN(C(=O)CCC(=O)NCC(=O)Cc2cc(C(=O)N[C@H](CCC(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)C(=O)CCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)C3NC(C)=O)cc(C(=O)N[C@H](CCC(=O)CCCOCCOC3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]3C)C(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)c2)C[C@@]1(C)CO.CC[C@H]1OC(OCCOCCNC(=O)CC[C@@H](NC(=O)c2cc(CC(=O)CNC(=O)CCC(=O)N3C[C@](C)(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)[C@](C)(CO)C3)cc(C(=O)N[C@H](CCC(=O)CCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)C3C)C(=O)NCCOCCOC3O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]3C)c2)C(=O)CCCOCCOC2O[C@H](CO)[C@H](C)[C@H](C)[C@H]2NC(C)=O)[C@H](NC(C)=O)[C@@H](C)[C@H]1C.O=C1CCC(=O)O1.[3H][B].[U]
InChIInChI=1S/C111H166N8O33.C87H140N8O37.C4H4O3.BH.U/c1-17-91-69(4)71(6)98(115-75(10)123)107(149-91)145-54-50-141-45-41-112-95(129)38-37-88(90(128)26-22-44-140-48-53-146-108-99(116-76(11)124)72(7)70(5)92(60-120)150-108)117-102(134)79-55-78(57-85(127)59-114-96(130)39-40-97(131)119-63-109(13,65-122)110(14,64-119)66-148-111(81-23-19-18-20-24-81,82-27-32-86(137-15)33-28-82)83-29-34-87(138-16)35-30-83)56-80(58-79)103(135)118-89(36-31-84(126)25-21-43-139-47-51-144-106-74(9)100(132)101(133)93(61-121)151-106)104(136)113-42-46-142-49-52-143-105-73(8)67(2)68(3)94(152-105)62-147-77(12)125;1-11-86(9)45-95(46-87(86,10)47-99)69(109)21-20-68(108)90-40-59(105)38-55-36-56(79(116)93-60(62(106)15-13-25-120-29-34-125-84-70(91-51(5)100)76(114)74(112)64(42-97)130-84)18-19-67(107)88-22-26-121-31-35-126-85-71(92-52(6)101)77(115)75(113)65(43-98)131-85)39-57(37-55)80(117)94-61(81(118)89-23-27-122-30-33-124-83-50(4)72(110)73(111)63(41-96)129-83)17-16-58(104)14-12-24-119-28-32-123-82-49(3)48(2)78(128-54(8)103)66(132-82)44-127-53(7)102;5-3-1-2-4(6)7-3;;/h18-20,23-24,27-30,32-35,55-56,58,67-74,88-89,91-94,98-101,105-108,120-122,132-133H,17,21-22,25-26,31,36-54,57,59-66H2,1-16H3,(H,112,129)(H,113,136)(H,114,130)(H,115,123)(H,116,124)(H,117,134)(H,118,135);36-37,39,48-50,60-61,63-66,70-78,82-85,96-99,110-115H,11-35,38,40-47H2,1-10H3,(H,88,107)(H,89,118)(H,90,108)(H,91,100)(H,92,101)(H,93,116)(H,94,117);1-2H2;1H;/t67-,68+,69+,70+,71-,72-,73+,74?,88+,89+,91+,92+,93+,94+,98+,99+,100+,101-,105?,106?,107?,108?,109-,110+;48-,49-,50-,60-,61-,63-,64-,65-,66-,70?,71-,72-,73+,74+,75+,76-,77-,78-,82?,83?,84?,85?,86+,87+;;;/m01.../s1/i;;;1T;
InChIKeyDTYABRAVQADIET-YQFSYCCKSA-N
XLogP0.49
TPSA1225.37 Ų
H-Bond Donors29
H-Bond Acceptors73
Rotatable Bonds124
Heavy Atoms293
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004382.60
LogP ≤ 50.49
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1073

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163985967?
The IUPAC name of CID 163985967 (CID 163985967) is not available.
What is the SMILES notation for CID 163985967?
The canonical SMILES for CID 163985967 is CC[C@@]1(C)CN(C(=O)CCC(=O)NCC(=O)Cc2cc(C(=O)N[C@H](CCC(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)C(=O)CCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)C3NC(C)=O)cc(C(=O)N[C@H](CCC(=O)CCCOCCOC3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]3C)C(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)c2)C[C@@]1(C)CO.CC[C@H]1OC(OCCOCCNC(=O)CC[C@@H](NC(=O)c2cc(CC(=O)CNC(=O)CCC(=O)N3C[C@](C)(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)[C@](C)(CO)C3)cc(C(=O)N[C@H](CCC(=O)CCCOCCOC3O[C@H](CO)[C@H](O)[C@H](O)C3C)C(=O)NCCOCCOC3O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]3C)c2)C(=O)CCCOCCOC2O[C@H](CO)[C@H](C)[C@H](C)[C@H]2NC(C)=O)[C@H](NC(C)=O)[C@@H](C)[C@H]1C.O=C1CCC(=O)O1.[3H][B].[U].
What is the InChIKey of CID 163985967?
The InChIKey is DTYABRAVQADIET-YQFSYCCKSA-N. The full InChI is InChI=1S/C111H166N8O33.C87H140N8O37.C4H4O3.BH.U/c1-17-91-69(4)71(6)98(115-75(10)123)107(149-91)145-54-50-141-45-41-112-95(129)38-37-88(90(128)26-22-44-140-48-53-146-108-99(116-76(11)124)72(7)70(5)92(60-120)150-108)117-102(134)79-55-78(57-85(127)59-114-96(130)39-40-97(131)119-63-109(13,65-122)110(14,64-119)66-148-111(81-23-19-18-20-24-81,82-27-32-86(137-15)33-28-82)83-29-34-87(138-16)35-30-83)56-80(58-79)103(135)118-89(36-31-84(126)25-21-43-139-47-51-144-106-74(9)100(132)101(133)93(61-121)151-106)104(136)113-42-46-142-49-52-143-105-73(8)67(2)68(3)94(152-105)62-147-77(12)125;1-11-86(9)45-95(46-87(86,10)47-99)69(109)21-20-68(108)90-40-59(105)38-55-36-56(79(116)93-60(62(106)15-13-25-120-29-34-125-84-70(91-51(5)100)76(114)74(112)64(42-97)130-84)18-19-67(107)88-22-26-121-31-35-126-85-71(92-52(6)101)77(115)75(113)65(43-98)131-85)39-57(37-55)80(117)94-61(81(118)89-23-27-122-30-33-124-83-50(4)72(110)73(111)63(41-96)129-83)17-16-58(104)14-12-24-119-28-32-123-82-49(3)48(2)78(128-54(8)103)66(132-82)44-127-53(7)102;5-3-1-2-4(6)7-3;;/h18-20,23-24,27-30,32-35,55-56,58,67-74,88-89,91-94,98-101,105-108,120-122,132-133H,17,21-22,25-26,31,36-54,57,59-66H2,1-16H3,(H,112,129)(H,113,136)(H,114,130)(H,115,123)(H,116,124)(H,117,134)(H,118,135);36-37,39,48-50,60-61,63-66,70-78,82-85,96-99,110-115H,11-35,38,40-47H2,1-10H3,(H,88,107)(H,89,118)(H,90,108)(H,91,100)(H,92,101)(H,93,116)(H,94,117);1-2H2;1H;/t67-,68+,69+,70+,71-,72-,73+,74?,88+,89+,91+,92+,93+,94+,98+,99+,100+,101-,105?,106?,107?,108?,109-,110+;48-,49-,50-,60-,61-,63-,64-,65-,66-,70?,71-,72-,73+,74+,75+,76-,77-,78-,82?,83?,84?,85?,86+,87+;;;/m01.../s1/i;;;1T;.
What are the key properties of CID 163985967?
CID 163985967 has a molecular weight of 4382.60 g/mol, XLogP of 0.49, 124 rotatable bonds, 29 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163985967 is sourced from PubChem (CID 163985967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).