(2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

C56H73N9O17S2 — CID 158034673

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]2CSc3[nH]c4ccc(CC(=O)CCCSC5CC(=O)N(CC6CCC(C(=O)ON7C(=O)CCC7=O)CC6)C5=O)cc4c3C[C@H](CC1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2
InChIInChI=1S/C56H73N9O17S2/c1-27-42(69)19-33-18-37-36-17-31(16-34(67)6-5-15-83-43-21-46(72)64(54(43)79)23-30-7-10-32(11-8-30)55(80)82-65-44(70)13-14-45(65)71)9-12-38(36)62-52(37)84-25-40(53(78)63-24-35(68)20-41(63)51(77)57-27)61-48(74)29(3)58-47(73)28(2)59-50(76)39(60-49(33)75)22-56(4,81)26-66/h9,12,17,27-30,32-33,35,39-41,43,62,66,68,81H,5-8,10-11,13-16,18-26H2,1-4H3,(H,57,77)(H,58,73)(H,59,76)(H,60,75)(H,61,74)/t27-,28-,29+,30?,32?,33+,35+,39-,40+,41-,43?,56+/m0/s1
InChIKeyRBOHESFAEWOOPY-MJHFPSLWSA-N
MW1208.38 g/mol
LogP-0.85
Rot. Bonds14

About (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 158034673) has the molecular formula C56H73N9O17S2 and a molecular weight of 1208.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
PubChem CID158034673
Molecular FormulaC56H73N9O17S2
Molecular Weight1208.38 g/mol
Exact Mass1207.46
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]2CSc3[nH]c4ccc(CC(=O)CCCSC5CC(=O)N(CC6CCC(C(=O)ON7C(=O)CCC7=O)CC6)C5=O)cc4c3C[C@H](CC1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2
InChIInChI=1S/C56H73N9O17S2/c1-27-42(69)19-33-18-37-36-17-31(16-34(67)6-5-15-83-43-21-46(72)64(54(43)79)23-30-7-10-32(11-8-30)55(80)82-65-44(70)13-14-45(65)71)9-12-38(36)62-52(37)84-25-40(53(78)63-24-35(68)20-41(63)51(77)57-27)61-48(74)29(3)58-47(73)28(2)59-50(76)39(60-49(33)75)22-56(4,81)26-66/h9,12,17,27-30,32-33,35,39-41,43,62,66,68,81H,5-8,10-11,13-16,18-26H2,1-4H3,(H,57,77)(H,58,73)(H,59,76)(H,60,75)(H,61,74)/t27-,28-,29+,30?,32?,33+,35+,39-,40+,41-,43?,56+/m0/s1
InChIKeyRBOHESFAEWOOPY-MJHFPSLWSA-N
XLogP-0.85
TPSA377.49 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.38
LogP ≤ 5-0.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate (CID 158034673) is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is C[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]2CSc3[nH]c4ccc(CC(=O)CCCSC5CC(=O)N(CC6CCC(C(=O)ON7C(=O)CCC7=O)CC6)C5=O)cc4c3C[C@H](CC1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is RBOHESFAEWOOPY-MJHFPSLWSA-N. The full InChI is InChI=1S/C56H73N9O17S2/c1-27-42(69)19-33-18-37-36-17-31(16-34(67)6-5-15-83-43-21-46(72)64(54(43)79)23-30-7-10-32(11-8-30)55(80)82-65-44(70)13-14-45(65)71)9-12-38(36)62-52(37)84-25-40(53(78)63-24-35(68)20-41(63)51(77)57-27)61-48(74)29(3)58-47(73)28(2)59-50(76)39(60-49(33)75)22-56(4,81)26-66/h9,12,17,27-30,32-33,35,39-41,43,62,66,68,81H,5-8,10-11,13-16,18-26H2,1-4H3,(H,57,77)(H,58,73)(H,59,76)(H,60,75)(H,61,74)/t27-,28-,29+,30?,32?,33+,35+,39-,40+,41-,43?,56+/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 1208.38 g/mol, XLogP of -0.85, 14 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23,31,34-trimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 158034673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).