2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide

C61H87N9O17S — CID 161203379

About 2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide

2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide (PubChem CID 161203379) has the molecular formula C61H87N9O17S and a molecular weight of 1250.48 g/mol. Its IUPAC name is 2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide
• PubChem CID: 161203379
• Molecular Formula: C61H87N9O17S
• Molecular Weight: 1250.48 g/mol
• Exact Mass: 1249.59
• IUPAC Name: 2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)C(CCCCCCCC(=O)CCCCCN3C(=O)CC(C)C3=O)C3Oc4ccc5c(c([nH]c5c4)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)C[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@@H]31)C2
• InChI: InChI=1S/C61H87N9O17S/c1-5-32(2)53-58(83)64-27-50(78)65-44-31-88(86)59-42-21-35(56(81)63-28-51(79)67-53)22-47(75)54(34(4)48(76)30-71)68-57(82)41(16-12-8-6-7-10-14-37(72)15-11-9-13-19-69-52(80)20-33(3)60(69)84)55(87-39-17-18-40(42)43(26-39)66-59)45-25-38(73)29-70(45)61(85)36(23-46(44)74)24-49(62)77/h17-18,26,32-36,38,41,44-45,48,53-55,66,71,73,76H,5-16,19-25,27-31H2,1-4H3,(H2,62,77)(H,63,81)(H,64,83)(H,65,78)(H,67,79)(H,68,82)/t32-,33?,34-,35-,36-,38+,41?,44-,45-,48-,53-,54-,55?,88?/m0/s1
• InChIKey: UVGYVBKCIDHOLZ-PBYALLNISA-N
• XLogP: 0.19
• TPSA: 400.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.48
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide?

The IUPAC name of 2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide (CID 161203379) is 2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide.

What is the SMILES notation for 2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide?

The canonical SMILES for 2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)C(CCCCCCCC(=O)CCCCCN3C(=O)CC(C)C3=O)C3Oc4ccc5c(c([nH]c5c4)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)C[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@@H]31)C2.

What is the InChIKey of 2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide?

The InChIKey is UVGYVBKCIDHOLZ-PBYALLNISA-N. The full InChI is InChI=1S/C61H87N9O17S/c1-5-32(2)53-58(83)64-27-50(78)65-44-31-88(86)59-42-21-35(56(81)63-28-51(79)67-53)22-47(75)54(34(4)48(76)30-71)68-57(82)41(16-12-8-6-7-10-14-37(72)15-11-9-13-19-69-52(80)20-33(3)60(69)84)55(87-39-17-18-40(42)43(26-39)66-59)45-25-38(73)29-70(45)61(85)36(23-46(44)74)24-49(62)77/h17-18,26,32-36,38,41,44-45,48,53-55,66,71,73,76H,5-16,19-25,27-31H2,1-4H3,(H2,62,77)(H,63,81)(H,64,83)(H,65,78)(H,67,79)(H,68,82)/t32-,33?,34-,35-,36-,38+,41?,44-,45-,48-,53-,54-,55?,88?/m0/s1.

What are the key properties of 2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide?

2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide has a molecular weight of 1250.48 g/mol, XLogP of 0.19, 21 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R,8S,11R,17S,23S,37S)-17-[(2S)-butan-2-yl]-37-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-34-[13-(3-methyl-2,5-dioxopyrrolidin-1-yl)-8-oxotridecyl]-7,10,13,16,19,22,35,38,41-nonaoxo-33-oxa-41λ4-thia-6,12,15,18,21,27,36-heptazahexacyclo[21.10.6.211,26.128,32.02,6.025,29]dotetraconta-25,28,30,32(40)-tetraen-8-yl]acetamide is sourced from PubChem (CID 161203379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).