(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate

C231H311N15O66 — CID 158846363

IUPAC(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
SMILESC=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CCC(=O)OCc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)O[C@H]3CC3O[C@@H](CCC1O2)CC(C)C3=C.C=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CCC(=O)OCc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc4)O[C@H]3CC3O[C@@H](CCC1O2)CC(C)C3=C.C=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3CC3O[C@@H](CCC1O2)CC(C)C3=C.CC(C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.O=C(CCOCCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C73H102N4O21.C61H88N4O16.C42H44N4O10.C40H59NO11.C15H18N2O8/c1-40(2)52(34-47(79)22-26-88-28-29-89-27-25-77-62(82)18-19-63(77)83)71(85)76-54(8-7-24-75-72(74)86)55(81)32-44-9-11-45(12-10-44)39-90-64(84)20-13-46(78)36-60-65(87-6)53-35-48(80)33-50-15-17-57-66(93-50)70-69-68(95-57)67-61(96-69)38-73(97-67,98-70)23-21-51-31-42(4)56(91-51)16-14-49-30-41(3)43(5)58(92-49)37-59(53)94-60;1-31(2)52(62)59(70)65-43(8-7-21-64-60(63)71)44(68)24-35-9-11-36(12-10-35)30-73-51(69)18-13-37(66)27-49-53(72-6)42-26-38(67)25-40-15-17-46-54(76-40)58-57-56(78-46)55-50(79-57)29-61(80-55,81-58)20-19-41-23-33(4)45(74-41)16-14-39-22-32(3)34(5)47(75-39)28-48(42)77-49;1-26(2)35(23-39(48)54-25-36-33-10-5-3-8-31(33)32-9-4-6-11-34(32)36)40(49)45-37(12-7-21-44-41(43)50)38(47)22-27-13-15-28(16-14-27)24-55-42(51)56-30-19-17-29(18-20-30)46(52)53;1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41;18-11-1-2-12(19)16(11)6-8-24-10-9-23-7-5-15(22)25-17-13(20)3-4-14(17)21/h9-12,18-19,40-41,46,49-54,56-61,65-70,78H,4-5,7-8,13-17,20-39H2,1-3,6H3,(H,76,85)(H3,74,75,86);9-12,31-32,37,39-43,45-50,52-58,66H,4-5,7-8,13-30,62H2,1-3,6H3,(H,65,70)(H3,63,64,71);3-6,8-11,13-20,26,35-37H,7,12,21-25H2,1-2H3,(H,45,49)(H3,43,44,50);19,23-39,43H,2-3,5-18,41H2,1,4H3;1-2H,3-10H2/t41?,46-,49+,50?,51+,52+,53+,54+,56?,57+,58?,59+,60-,61?,65-,66+,67?,68+,69-,70+,73+;32?,37-,39+,40?,41+,42+,43+,45?,46+,47?,48+,49-,50?,52+,53-,54+,55?,56+,57-,58+,61+;35-,37-;19?,23-,24-,25?,26-,27-,28?,29-,30?,31-,32+,33?,34+,35-,36?,37-,38+,39-,40-;/m1100./s1
InChIKeyIYWRYNSFTCMNJW-OEYVENDZSA-N
MW4354.07 g/mol
LogP19.41
Rot. Bonds79

About (1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate

(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate (PubChem CID 158846363) has the molecular formula C231H311N15O66 and a molecular weight of 4354.07 g/mol. Its IUPAC name is (1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

Compound Name(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
PubChem CID158846363
Molecular FormulaC231H311N15O66
Molecular Weight4354.07 g/mol
Exact Mass4351.14
IUPAC Name(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
SMILESC=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CCC(=O)OCc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)O[C@H]3CC3O[C@@H](CCC1O2)CC(C)C3=C.C=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CCC(=O)OCc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc4)O[C@H]3CC3O[C@@H](CCC1O2)CC(C)C3=C.C=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3CC3O[C@@H](CCC1O2)CC(C)C3=C.CC(C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.O=C(CCOCCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C73H102N4O21.C61H88N4O16.C42H44N4O10.C40H59NO11.C15H18N2O8/c1-40(2)52(34-47(79)22-26-88-28-29-89-27-25-77-62(82)18-19-63(77)83)71(85)76-54(8-7-24-75-72(74)86)55(81)32-44-9-11-45(12-10-44)39-90-64(84)20-13-46(78)36-60-65(87-6)53-35-48(80)33-50-15-17-57-66(93-50)70-69-68(95-57)67-61(96-69)38-73(97-67,98-70)23-21-51-31-42(4)56(91-51)16-14-49-30-41(3)43(5)58(92-49)37-59(53)94-60;1-31(2)52(62)59(70)65-43(8-7-21-64-60(63)71)44(68)24-35-9-11-36(12-10-35)30-73-51(69)18-13-37(66)27-49-53(72-6)42-26-38(67)25-40-15-17-46-54(76-40)58-57-56(78-46)55-50(79-57)29-61(80-55,81-58)20-19-41-23-33(4)45(74-41)16-14-39-22-32(3)34(5)47(75-39)28-48(42)77-49;1-26(2)35(23-39(48)54-25-36-33-10-5-3-8-31(33)32-9-4-6-11-34(32)36)40(49)45-37(12-7-21-44-41(43)50)38(47)22-27-13-15-28(16-14-27)24-55-42(51)56-30-19-17-29(18-20-30)46(52)53;1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41;18-11-1-2-12(19)16(11)6-8-24-10-9-23-7-5-15(22)25-17-13(20)3-4-14(17)21/h9-12,18-19,40-41,46,49-54,56-61,65-70,78H,4-5,7-8,13-17,20-39H2,1-3,6H3,(H,76,85)(H3,74,75,86);9-12,31-32,37,39-43,45-50,52-58,66H,4-5,7-8,13-30,62H2,1-3,6H3,(H,65,70)(H3,63,64,71);3-6,8-11,13-20,26,35-37H,7,12,21-25H2,1-2H3,(H,45,49)(H3,43,44,50);19,23-39,43H,2-3,5-18,41H2,1,4H3;1-2H,3-10H2/t41?,46-,49+,50?,51+,52+,53+,54+,56?,57+,58?,59+,60-,61?,65-,66+,67?,68+,69-,70+,73+;32?,37-,39+,40?,41+,42+,43+,45?,46+,47?,48+,49-,50?,52+,53-,54+,55?,56+,57-,58+,61+;35-,37-;19?,23-,24-,25?,26-,27-,28?,29-,30?,31-,32+,33?,34+,35-,36?,37-,38+,39-,40-;/m1100./s1
InChIKeyIYWRYNSFTCMNJW-OEYVENDZSA-N
XLogP19.41
TPSA1067.02 Ų
H-Bond Donors14
H-Bond Acceptors68
Rotatable Bonds79
Heavy Atoms312
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004354.07
LogP ≤ 519.41
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1068

Analyze (1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate with MolForge

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Related Compounds

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;ethane
CID 162219848
[4-[(3S)-3-[[(2S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate
CID 159104109
[4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate
CID 161384505
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl]carbamate
CID 167994907
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35S,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 176855960
3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid
CID 160537732
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[[1-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoate
CID 157344002
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,32S,33R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate
CID 171748826
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate
CID 130396128
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate
CID 130396146
(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2R)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 171390035
(1S,3S,6S,12S,14R,18S,20R,21R,22S,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 89191585

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?
The IUPAC name of (1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate (CID 158846363) is (1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate.
What is the SMILES notation for (1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?
The canonical SMILES for (1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate is C=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CCC(=O)OCc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)O[C@H]3CC3O[C@@H](CCC1O2)CC(C)C3=C.C=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CCC(=O)OCc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc4)O[C@H]3CC3O[C@@H](CCC1O2)CC(C)C3=C.C=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3CC3O[C@@H](CCC1O2)CC(C)C3=C.CC(C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.O=C(CCOCCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of (1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?
The InChIKey is IYWRYNSFTCMNJW-OEYVENDZSA-N. The full InChI is InChI=1S/C73H102N4O21.C61H88N4O16.C42H44N4O10.C40H59NO11.C15H18N2O8/c1-40(2)52(34-47(79)22-26-88-28-29-89-27-25-77-62(82)18-19-63(77)83)71(85)76-54(8-7-24-75-72(74)86)55(81)32-44-9-11-45(12-10-44)39-90-64(84)20-13-46(78)36-60-65(87-6)53-35-48(80)33-50-15-17-57-66(93-50)70-69-68(95-57)67-61(96-69)38-73(97-67,98-70)23-21-51-31-42(4)56(91-51)16-14-49-30-41(3)43(5)58(92-49)37-59(53)94-60;1-31(2)52(62)59(70)65-43(8-7-21-64-60(63)71)44(68)24-35-9-11-36(12-10-35)30-73-51(69)18-13-37(66)27-49-53(72-6)42-26-38(67)25-40-15-17-46-54(76-40)58-57-56(78-46)55-50(79-57)29-61(80-55,81-58)20-19-41-23-33(4)45(74-41)16-14-39-22-32(3)34(5)47(75-39)28-48(42)77-49;1-26(2)35(23-39(48)54-25-36-33-10-5-3-8-31(33)32-9-4-6-11-34(32)36)40(49)45-37(12-7-21-44-41(43)50)38(47)22-27-13-15-28(16-14-27)24-55-42(51)56-30-19-17-29(18-20-30)46(52)53;1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41;18-11-1-2-12(19)16(11)6-8-24-10-9-23-7-5-15(22)25-17-13(20)3-4-14(17)21/h9-12,18-19,40-41,46,49-54,56-61,65-70,78H,4-5,7-8,13-17,20-39H2,1-3,6H3,(H,76,85)(H3,74,75,86);9-12,31-32,37,39-43,45-50,52-58,66H,4-5,7-8,13-30,62H2,1-3,6H3,(H,65,70)(H3,63,64,71);3-6,8-11,13-20,26,35-37H,7,12,21-25H2,1-2H3,(H,45,49)(H3,43,44,50);19,23-39,43H,2-3,5-18,41H2,1,4H3;1-2H,3-10H2/t41?,46-,49+,50?,51+,52+,53+,54+,56?,57+,58?,59+,60-,61?,65-,66+,67?,68+,69-,70+,73+;32?,37-,39+,40?,41+,42+,43+,45?,46+,47?,48+,49-,50?,52+,53-,54+,55?,56+,57-,58+,61+;35-,37-;19?,23-,24-,25?,26-,27-,28?,29-,30?,31-,32+,33?,34+,35-,36?,37-,38+,39-,40-;/m1100./s1.
What are the key properties of (1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?
(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 4354.07 g/mol, XLogP of 19.41, 79 rotatable bonds, 14 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-6-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxohexyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,6S,12S,18S,20R,21R,22S,29S,31R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 158846363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).