dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid

C204H212ClN25O38P2S2 — CID 158775892

IUPACdibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid
SMILESC.CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3CO)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3COP(=O)(OCc2ccccc2)OCc2ccccc2)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3COS(C)(=O)=O)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CCN(CC)CC.CS(=O)(=O)Cl.OP.c1ccc(COOOCc2ccccc2)cc1
InChIInChI=1S/C56H53N6O10P.C43H42N6O9S.C42H40N6O7.C41H38N6O6.C14H14O3.C6H15N.CH3ClO2S.CH4.H3OP/c1-5-55(65,6-2)53(64)58-41-26-35-23-24-43-40(25-35)56-39-21-13-20-37(47(39)61-54(56)71-43)36-19-14-22-42-45(36)38(44-27-57-51(70-44)48-49(56)72-52(60-48)46(32(3)4)59-50(41)63)28-62(42)31-69-73(66,67-29-33-15-9-7-10-16-33)68-30-34-17-11-8-12-18-34;1-6-42(52,7-2)40(51)45-28-17-22-14-15-30-27(16-22)43-26-12-8-11-24(34(26)48-41(43)57-30)23-10-9-13-29-32(23)25(19-49(29)20-55-59(5,53)54)31-18-44-38(56-31)35-36(43)58-39(47-35)33(21(3)4)46-37(28)50;1-5-41(52,6-2)39(51)44-27-16-21-13-14-29-26(15-21)42-25-11-7-10-23(33(25)47-40(42)54-29)22-9-8-12-28-31(22)24(18-48(28)19-49)30-17-43-37(53-30)34-35(42)55-38(46-34)32(20(3)4)45-36(27)50;1-5-40(50,6-2)38(49)44-27-16-20-13-14-28-25(15-20)41-24-11-7-10-22(32(24)47-39(41)52-28)21-9-8-12-26-30(21)23(17-42-26)29-18-43-36(51-29)33-34(41)53-37(46-33)31(19(3)4)45-35(27)48;1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14;1-4-7(5-2)6-3;1-5(2,3)4;;1-2/h7-25,27-28,32,41,46,54,61,65H,5-6,26,29-31H2,1-4H3,(H,58,64)(H,59,63);8-16,18-19,21,28,33,41,48,52H,6-7,17,20H2,1-5H3,(H,45,51)(H,46,50);7-15,17-18,20,27,32,40,47,49,52H,5-6,16,19H2,1-4H3,(H,44,51)(H,45,50);7-15,17-19,27,31,39,42,47,50H,5-6,16H2,1-4H3,(H,44,49)(H,45,48);1-10H,11-12H2;4-6H2,1-3H3;1H3;1H4;1H,2H2
InChIKeyIQLTTYPAKNLBCO-UHFFFAOYSA-N
MW3783.61 g/mol
LogP33.39
Rot. Bonds42

About dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid

dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid (PubChem CID 158775892) has the molecular formula C204H212ClN25O38P2S2 and a molecular weight of 3783.61 g/mol. Its IUPAC name is dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid.

Molecular Properties

Compound Namedibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid
PubChem CID158775892
Molecular FormulaC204H212ClN25O38P2S2
Molecular Weight3783.61 g/mol
Exact Mass3780.40
IUPAC Namedibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid
SMILESC.CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3CO)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3COP(=O)(OCc2ccccc2)OCc2ccccc2)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3COS(C)(=O)=O)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CCN(CC)CC.CS(=O)(=O)Cl.OP.c1ccc(COOOCc2ccccc2)cc1
InChIInChI=1S/C56H53N6O10P.C43H42N6O9S.C42H40N6O7.C41H38N6O6.C14H14O3.C6H15N.CH3ClO2S.CH4.H3OP/c1-5-55(65,6-2)53(64)58-41-26-35-23-24-43-40(25-35)56-39-21-13-20-37(47(39)61-54(56)71-43)36-19-14-22-42-45(36)38(44-27-57-51(70-44)48-49(56)72-52(60-48)46(32(3)4)59-50(41)63)28-62(42)31-69-73(66,67-29-33-15-9-7-10-16-33)68-30-34-17-11-8-12-18-34;1-6-42(52,7-2)40(51)45-28-17-22-14-15-30-27(16-22)43-26-12-8-11-24(34(26)48-41(43)57-30)23-10-9-13-29-32(23)25(19-49(29)20-55-59(5,53)54)31-18-44-38(56-31)35-36(43)58-39(47-35)33(21(3)4)46-37(28)50;1-5-41(52,6-2)39(51)44-27-16-21-13-14-29-26(15-21)42-25-11-7-10-23(33(25)47-40(42)54-29)22-9-8-12-28-31(22)24(18-48(28)19-49)30-17-43-37(53-30)34-35(42)55-38(46-34)32(20(3)4)45-36(27)50;1-5-40(50,6-2)38(49)44-27-16-20-13-14-28-25(15-20)41-24-11-7-10-22(32(24)47-39(41)52-28)21-9-8-12-26-30(21)23(17-42-26)29-18-43-36(51-29)33-34(41)53-37(46-33)31(19(3)4)45-35(27)48;1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14;1-4-7(5-2)6-3;1-5(2,3)4;;1-2/h7-25,27-28,32,41,46,54,61,65H,5-6,26,29-31H2,1-4H3,(H,58,64)(H,59,63);8-16,18-19,21,28,33,41,48,52H,6-7,17,20H2,1-5H3,(H,45,51)(H,46,50);7-15,17-18,20,27,32,40,47,49,52H,5-6,16,19H2,1-4H3,(H,44,51)(H,45,50);7-15,17-19,27,31,39,42,47,50H,5-6,16H2,1-4H3,(H,44,49)(H,45,48);1-10H,11-12H2;4-6H2,1-3H3;1H3;1H4;1H,2H2
InChIKeyIQLTTYPAKNLBCO-UHFFFAOYSA-N
XLogP33.39
TPSA831.24 Ų
H-Bond Donors19
H-Bond Acceptors54
Rotatable Bonds42
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003783.61
LogP ≤ 533.39
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid?
The IUPAC name of dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid (CID 158775892) is dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid.
What is the SMILES notation for dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid?
The canonical SMILES for dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid is C.CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3[nH]cc(c23)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3CO)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3COP(=O)(OCc2ccccc2)OCc2ccccc2)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CCC(O)(CC)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2c(cn3COS(C)(=O)=O)-c2cnc(o2)-c2nc(oc24)C(C(C)C)NC1=O.CCN(CC)CC.CS(=O)(=O)Cl.OP.c1ccc(COOOCc2ccccc2)cc1.
What is the InChIKey of dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid?
The InChIKey is IQLTTYPAKNLBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53N6O10P.C43H42N6O9S.C42H40N6O7.C41H38N6O6.C14H14O3.C6H15N.CH3ClO2S.CH4.H3OP/c1-5-55(65,6-2)53(64)58-41-26-35-23-24-43-40(25-35)56-39-21-13-20-37(47(39)61-54(56)71-43)36-19-14-22-42-45(36)38(44-27-57-51(70-44)48-49(56)72-52(60-48)46(32(3)4)59-50(41)63)28-62(42)31-69-73(66,67-29-33-15-9-7-10-16-33)68-30-34-17-11-8-12-18-34;1-6-42(52,7-2)40(51)45-28-17-22-14-15-30-27(16-22)43-26-12-8-11-24(34(26)48-41(43)57-30)23-10-9-13-29-32(23)25(19-49(29)20-55-59(5,53)54)31-18-44-38(56-31)35-36(43)58-39(47-35)33(21(3)4)46-37(28)50;1-5-41(52,6-2)39(51)44-27-16-21-13-14-29-26(15-21)42-25-11-7-10-23(33(25)47-40(42)54-29)22-9-8-12-28-31(22)24(18-48(28)19-49)30-17-43-37(53-30)34-35(42)55-38(46-34)32(20(3)4)45-36(27)50;1-5-40(50,6-2)38(49)44-27-16-20-13-14-28-25(15-20)41-24-11-7-10-22(32(24)47-39(41)52-28)21-9-8-12-26-30(21)23(17-42-26)29-18-43-36(51-29)33-34(41)53-37(46-33)31(19(3)4)45-35(27)48;1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14;1-4-7(5-2)6-3;1-5(2,3)4;;1-2/h7-25,27-28,32,41,46,54,61,65H,5-6,26,29-31H2,1-4H3,(H,58,64)(H,59,63);8-16,18-19,21,28,33,41,48,52H,6-7,17,20H2,1-5H3,(H,45,51)(H,46,50);7-15,17-18,20,27,32,40,47,49,52H,5-6,16,19H2,1-4H3,(H,44,51)(H,45,50);7-15,17-19,27,31,39,42,47,50H,5-6,16H2,1-4H3,(H,44,49)(H,45,48);1-10H,11-12H2;4-6H2,1-3H3;1H3;1H4;1H,2H2.
What are the key properties of dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid?
dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid has a molecular weight of 3783.61 g/mol, XLogP of 33.39, 42 rotatable bonds, 19 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl phosphate;N,N-diethylethanamine;[(10S,13S,20S)-13-[(2-ethyl-2-hydroxybutanoyl)amino]-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-34-yl]methyl methanesulfonate;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-34-(hydroxymethyl)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;2-ethyl-2-hydroxy-N-[(10S,13S,20S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]butanamide;methane;methanesulfonyl chloride;phenylmethoxyperoxymethylbenzene;phosphinous acid is sourced from PubChem (CID 158775892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).