3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid

C143H208N20O54 — CID 159436471

About 3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid

3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid (PubChem CID 159436471) has the molecular formula C143H208N20O54 and a molecular weight of 3071.32 g/mol. Its IUPAC name is 3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid
• PubChem CID: 159436471
• Molecular Formula: C143H208N20O54
• Molecular Weight: 3071.32 g/mol
• Exact Mass: 3069.41
• IUPAC Name: 3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](CO)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)O)c4c3C2=O)NC1=O.CC(=O)C1NC(=O)C(O)CNC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)C(C(C)C)CC(=O)C(CO)NC(=O)C(CNC(=O)C(C)NCCNC(=O)COc2cc3c(O)c4c(O)c(C)c5c(c24)C(=O)[C@@](C)(O/C=C/[C@H](CO)[C@@H](C)[C@@H](C)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N3)O5)NC1=O.CC(NCCN)C(=O)NCC1NC(=O)C(C(=O)O)NC(=O)C(O)CCC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)C(C(C)C)CC(=O)C(CO)CC1=O
• InChI: InChI=1S/C71H103N11O26.C38H49NO12.C34H56N8O16/c1-28(2)40-21-44(87)43(26-84)79-66(101)42(78-69(104)52(38(12)86)80-67(102)45(88)24-76-68(103)51(37(11)85)81-70(105)53(82-65(40)100)58(94)59(95)62(72)97)23-75-64(99)36(10)73-18-19-74-47(89)27-106-46-22-41-57(93)49-48(46)50-60(35(9)56(49)92)108-71(13,61(50)96)107-20-17-39(25-83)32(6)31(5)33(7)55(91)34(8)54(90)29(3)15-14-16-30(4)63(98)77-41;1-17-10-9-11-18(2)37(48)39-25-14-26(49-16-27(41)42)28-29(34(25)46)33(45)23(7)35-30(28)36(47)38(8,51-35)50-13-12-24(15-40)20(4)19(3)21(5)32(44)22(6)31(17)43;1-13(2)17-10-21(47)16(12-43)9-22(48)18(11-38-29(52)14(3)37-8-7-35)39-33(56)25(34(57)58)42-31(54)20(46)6-5-19(45)23(15(4)44)40-32(55)24(41-30(17)53)26(49)27(50)28(36)51/h14-17,20,22,28-29,31-34,36-37,39-40,42-43,45,51-55,58-59,73,83-85,88,90-95H,18-19,21,23-27H2,1-13H3,(H2,72,97)(H,74,89)(H,75,99)(H,76,103)(H,77,98)(H,78,104)(H,79,101)(H,80,102)(H,81,105)(H,82,100);9-14,17,19-22,24,31-32,40,43-46H,15-16H2,1-8H3,(H,39,48)(H,41,42);13-18,20,23-27,37,43-44,46,49-50H,5-12,35H2,1-4H3,(H2,36,51)(H,38,52)(H,39,56)(H,40,55)(H,41,53)(H,42,54)(H,57,58)/b15-14+,20-17+,30-16-;10-9+,13-12+,18-11-;/t29-,31+,32-,33-,34+,36?,37?,39+,40?,42?,43?,45?,51?,52?,53?,54-,55-,58?,59?,71-;17-,19+,20-,21-,22+,24+,31-,32-,38-;/m00./s1
• InChIKey: LRQGUPOTGWAADE-WIPZQTSWSA-N
• XLogP: -7.77
• TPSA: 1226.83 Ų
• H-Bond Donors: 42
• H-Bond Acceptors: 55
• Rotatable Bonds: 35
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3071.32
LogP ≤ 5	-7.77
H-Bond Donors ≤ 5	42
H-Bond Acceptors ≤ 10	55

Frequently Asked Questions

What is the IUPAC name of 3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid?

The IUPAC name of 3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid (CID 159436471) is 3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid.

What is the SMILES notation for 3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid?

The canonical SMILES for 3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](CO)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)O)c4c3C2=O)NC1=O.CC(=O)C1NC(=O)C(O)CNC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)C(C(C)C)CC(=O)C(CO)NC(=O)C(CNC(=O)C(C)NCCNC(=O)COc2cc3c(O)c4c(O)c(C)c5c(c24)C(=O)[C@@](C)(O/C=C/[C@H](CO)[C@@H](C)[C@@H](C)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N3)O5)NC1=O.CC(NCCN)C(=O)NCC1NC(=O)C(C(=O)O)NC(=O)C(O)CCC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)C(C(C)C)CC(=O)C(CO)CC1=O.

What is the InChIKey of 3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid?

The InChIKey is LRQGUPOTGWAADE-WIPZQTSWSA-N. The full InChI is InChI=1S/C71H103N11O26.C38H49NO12.C34H56N8O16/c1-28(2)40-21-44(87)43(26-84)79-66(101)42(78-69(104)52(38(12)86)80-67(102)45(88)24-76-68(103)51(37(11)85)81-70(105)53(82-65(40)100)58(94)59(95)62(72)97)23-75-64(99)36(10)73-18-19-74-47(89)27-106-46-22-41-57(93)49-48(46)50-60(35(9)56(49)92)108-71(13,61(50)96)107-20-17-39(25-83)32(6)31(5)33(7)55(91)34(8)54(90)29(3)15-14-16-30(4)63(98)77-41;1-17-10-9-11-18(2)37(48)39-25-14-26(49-16-27(41)42)28-29(34(25)46)33(45)23(7)35-30(28)36(47)38(8,51-35)50-13-12-24(15-40)20(4)19(3)21(5)32(44)22(6)31(17)43;1-13(2)17-10-21(47)16(12-43)9-22(48)18(11-38-29(52)14(3)37-8-7-35)39-33(56)25(34(57)58)42-31(54)20(46)6-5-19(45)23(15(4)44)40-32(55)24(41-30(17)53)26(49)27(50)28(36)51/h14-17,20,22,28-29,31-34,36-37,39-40,42-43,45,51-55,58-59,73,83-85,88,90-95H,18-19,21,23-27H2,1-13H3,(H2,72,97)(H,74,89)(H,75,99)(H,76,103)(H,77,98)(H,78,104)(H,79,101)(H,80,102)(H,81,105)(H,82,100);9-14,17,19-22,24,31-32,40,43-46H,15-16H2,1-8H3,(H,39,48)(H,41,42);13-18,20,23-27,37,43-44,46,49-50H,5-12,35H2,1-4H3,(H2,36,51)(H,38,52)(H,39,56)(H,40,55)(H,41,53)(H,42,54)(H,57,58)/b15-14+,20-17+,30-16-;10-9+,13-12+,18-11-;/t29-,31+,32-,33-,34+,36?,37?,39+,40?,42?,43?,45?,51?,52?,53?,54-,55-,58?,59?,71-;17-,19+,20-,21-,22+,24+,31-,32-,38-;/m00./s1.

What are the key properties of 3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid?

3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid has a molecular weight of 3071.32 g/mol, XLogP of -7.77, 35 rotatable bonds, 42 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[12-acetyl-9-hydroxy-5-(1-hydroxyethyl)-18-(hydroxymethyl)-3,6,10,13,16,19,22-heptaoxo-21-propan-2-yl-15-[[2-[2-[[2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetyl]amino]ethylamino]propanoylamino]methyl]-1,4,7,11,14,17-hexazacyclodocos-2-yl]-2,3-dihydroxypropanamide;13-(3-amino-1,2-dihydroxy-3-oxopropyl)-22-[[2-(2-aminoethylamino)propanoylamino]methyl]-6-hydroxy-10-(1-hydroxyethyl)-19-(hydroxymethyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-1,4,11,14-tetrazacyclodocosane-3-carboxylic acid;2-[[(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,29-tetrahydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid is sourced from PubChem (CID 159436471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).