methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate

C81H108N12O26S3 — CID 162174308

About methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate

methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate (PubChem CID 162174308) has the molecular formula C81H108N12O26S3 and a molecular weight of 1762.01 g/mol. Its IUPAC name is methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate
• PubChem CID: 162174308
• Molecular Formula: C81H108N12O26S3
• Molecular Weight: 1762.01 g/mol
• Exact Mass: 1760.67
• IUPAC Name: methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC(=O)OC)NC(=O)[C@H](CSc3[nH]c4cc5c(cc4c3C2)NC(=O)C(C)CC(=O)C(C)NC(=O)CCOCCCC(=O)C2C(C(=O)CCCOCCC(=O)NC(C)C(=O)CC(C)C(=O)O5)N3C(=O)CC(SCSC4CC(=O)N2C4=O)C3=O)NC(=O)CCC1=O
• InChI: InChI=1S/C81H108N12O26S3/c1-10-38(3)69-53(95)16-17-62(101)85-51-36-120-77-47(26-44(74(109)82-34-65(104)89-69)27-58(100)70(39(4)11-2)90-76(111)52-28-45(94)35-91(52)78(112)50(87-75(51)110)31-68(107)116-9)46-29-49-59(30-48(46)88-77)119-81(115)41(6)25-57(99)43(8)84-64(103)19-23-118-21-13-15-55(97)72-71(92-66(105)32-60(79(92)113)121-37-122-61-33-67(106)93(72)80(61)114)54(96)14-12-20-117-22-18-63(102)83-42(7)56(98)24-40(5)73(108)86-49/h29-30,38-45,50-52,60-61,69-72,88,94H,10-28,31-37H2,1-9H3,(H,82,109)(H,83,102)(H,84,103)(H,85,101)(H,86,108)(H,87,110)(H,89,104)(H,90,111)/t38-,39-,40?,41?,42?,43?,44+,45-,50-,51-,52-,60?,61?,69-,70-,71?,72?/m0/s1
• InChIKey: IJGGHJHICOVSGS-AWDKHAKRSA-N
• XLogP: 0.43
• TPSA: 537.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 6
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.01
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate?

The IUPAC name of methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate (CID 162174308) is methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate.

What is the SMILES notation for methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate?

The canonical SMILES for methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@H](CC(=O)OC)NC(=O)[C@H](CSc3[nH]c4cc5c(cc4c3C2)NC(=O)C(C)CC(=O)C(C)NC(=O)CCOCCCC(=O)C2C(C(=O)CCCOCCC(=O)NC(C)C(=O)CC(C)C(=O)O5)N3C(=O)CC(SCSC4CC(=O)N2C4=O)C3=O)NC(=O)CCC1=O.

What is the InChIKey of methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate?

The InChIKey is IJGGHJHICOVSGS-AWDKHAKRSA-N. The full InChI is InChI=1S/C81H108N12O26S3/c1-10-38(3)69-53(95)16-17-62(101)85-51-36-120-77-47(26-44(74(109)82-34-65(104)89-69)27-58(100)70(39(4)11-2)90-76(111)52-28-45(94)35-91(52)78(112)50(87-75(51)110)31-68(107)116-9)46-29-49-59(30-48(46)88-77)119-81(115)41(6)25-57(99)43(8)84-64(103)19-23-118-21-13-15-55(97)72-71(92-66(105)32-60(79(92)113)121-37-122-61-33-67(106)93(72)80(61)114)54(96)14-12-20-117-22-18-63(102)83-42(7)56(98)24-40(5)73(108)86-49/h29-30,38-45,50-52,60-61,69-72,88,94H,10-28,31-37H2,1-9H3,(H,82,109)(H,83,102)(H,84,103)(H,85,101)(H,86,108)(H,87,110)(H,89,104)(H,90,111)/t38-,39-,40?,41?,42?,43?,44+,45-,50-,51-,52-,60?,61?,69-,70-,71?,72?/m0/s1.

What are the key properties of methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate?

methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate has a molecular weight of 1762.01 g/mol, XLogP of 0.43, 6 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,57R,60S,64S,66S,69S,77S)-69,77-bis[(2S)-butan-2-yl]-64-hydroxy-9,12,44,47-tetramethyl-8,11,14,21,24,32,35,42,45,48,58,61,67,70,72,75,78,81,83,84-icosaoxo-17,39,49-trioxa-27,29,55-trithia-7,13,23,33,43,53,59,62,68,73,76,82-dodecazanonacyclo[55.14.11.123,26.130,33.03,54.04,52.06,50.022,34.062,66]tetraoctaconta-3(54),4,6(50),51-tetraen-60-yl]acetate is sourced from PubChem (CID 162174308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).