4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid

C74H105N19O27S — CID 166572105

About 4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid

4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid (PubChem CID 166572105) has the molecular formula C74H105N19O27S and a molecular weight of 1724.83 g/mol. Its IUPAC name is 4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid
• PubChem CID: 166572105
• Molecular Formula: C74H105N19O27S
• Molecular Weight: 1724.83 g/mol
• Exact Mass: 1723.71
• IUPAC Name: 4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc5c(cc34)NC(=O)C(C)NC(=O)C(C)NC(=O)CCOCCNC(=O)C(NC(=O)CCC(=O)O)C(NC(=O)/C=C\C(=O)O)C(=O)NCCOCCC(=O)NC(C)C(=O)NC(C)C(=O)N5)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)OC)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
• InChI: InChI=1S/C74H105N19O27S/c1-10-33(3)58-69(113)78-29-53(99)83-47-32-121-73-41(26-45(66(110)77-30-54(100)91-58)86-72(116)59(34(4)11-2)92-68(112)48-24-39(94)31-93(48)74(117)46(87-67(47)111)28-57(105)118-9)40-25-43-44(27-42(40)88-73)85-65(109)38(8)82-63(107)36(6)80-52(98)17-21-120-23-19-76-71(115)61(90-50(96)13-15-56(103)104)60(89-49(95)12-14-55(101)102)70(114)75-18-22-119-20-16-51(97)79-35(5)62(106)81-37(7)64(108)84-43/h13,15,25,27,33-39,45-48,58-61,88,94H,10-12,14,16-24,26,28-32H2,1-9H3,(H,75,114)(H,76,115)(H,77,110)(H,78,113)(H,79,97)(H,80,98)(H,81,106)(H,82,107)(H,83,99)(H,84,108)(H,85,109)(H,86,116)(H,87,111)(H,89,95)(H,90,96)(H,91,100)(H,92,112)(H,101,102)(H,103,104)/b15-13-/t33-,34-,35?,36?,37?,38?,39+,45-,46-,47-,48-,58-,59-,60?,61?/m0/s1
• InChIKey: LQHOONOCYLXQNO-BYYWLKLBSA-N
• XLogP: -7.47
• TPSA: 670.39 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.83
LogP ≤ 5	-7.47
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid (CID 166572105) is 4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc5c(cc34)NC(=O)C(C)NC(=O)C(C)NC(=O)CCOCCNC(=O)C(NC(=O)CCC(=O)O)C(NC(=O)/C=C\C(=O)O)C(=O)NCCOCCC(=O)NC(C)C(=O)NC(C)C(=O)N5)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)OC)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2.

What is the InChIKey of 4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid?

The InChIKey is LQHOONOCYLXQNO-BYYWLKLBSA-N. The full InChI is InChI=1S/C74H105N19O27S/c1-10-33(3)58-69(113)78-29-53(99)83-47-32-121-73-41(26-45(66(110)77-30-54(100)91-58)86-72(116)59(34(4)11-2)92-68(112)48-24-39(94)31-93(48)74(117)46(87-67(47)111)28-57(105)118-9)40-25-43-44(27-42(40)88-73)85-65(109)38(8)82-63(107)36(6)80-52(98)17-21-120-23-19-76-71(115)61(90-50(96)13-15-56(103)104)60(89-49(95)12-14-55(101)102)70(114)75-18-22-119-20-16-51(97)79-35(5)62(106)81-37(7)64(108)84-43/h13,15,25,27,33-39,45-48,58-61,88,94H,10-12,14,16-24,26,28-32H2,1-9H3,(H,75,114)(H,76,115)(H,77,110)(H,78,113)(H,79,97)(H,80,98)(H,81,106)(H,82,107)(H,83,99)(H,84,108)(H,85,109)(H,86,116)(H,87,111)(H,89,95)(H,90,96)(H,91,100)(H,92,112)(H,101,102)(H,103,104)/b15-13-/t33-,34-,35?,36?,37?,38?,39+,45-,46-,47-,48-,58-,59-,60?,61?/m0/s1.

What are the key properties of 4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid?

4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid has a molecular weight of 1724.83 g/mol, XLogP of -7.47, 13 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,46R,49S,53R,55S,58S,66S)-58,66-bis[(2S)-butan-2-yl]-23-[[(Z)-3-carboxyprop-2-enoyl]amino]-53-hydroxy-49-(2-methoxy-2-oxoethyl)-9,12,33,36-tetramethyl-8,11,14,21,24,31,34,37,47,50,56,59,61,64,67,70-hexadecaoxo-17,28-dioxa-44-thia-7,10,13,20,25,32,35,38,42,48,51,57,60,62,65,68,71-heptadecazahexacyclo[44.14.11.03,43.04,41.06,39.051,55]henheptaconta-3(43),4,6(39),40-tetraen-22-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166572105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).