[(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate

C68H120N12O15S — CID 25151267

About [(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate

[(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate (PubChem CID 25151267) has the molecular formula C68H120N12O15S and a molecular weight of 1377.84 g/mol. Its IUPAC name is [(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate
• PubChem CID: 25151267
• Molecular Formula: C68H120N12O15S
• Molecular Weight: 1377.84 g/mol
• Exact Mass: 1376.87
• IUPAC Name: [(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C[C@H](C)COC(=O)N2CCSCC2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C68H120N12O15S/c1-24-25-26-43(13)56(82)55-61(87)73-53(47(17)81)66(92)74(18)46(16)63(89)76(20)51(34-40(8)9)59(85)71-48(31-37(2)3)64(90)77(21)50(33-39(6)7)58(84)69-44(14)57(83)70-45(15)62(88)75(19)52(35-42(12)36-95-68(94)80-27-29-96-30-28-80)60(86)72-49(32-38(4)5)65(91)78(22)54(41(10)11)67(93)79(55)23/h24-25,37-56,81-82H,26-36H2,1-23H3,(H,69,84)(H,70,83)(H,71,85)(H,72,86)(H,73,87)/b25-24+/t42-,43+,44-,45+,46-,47?,48-,49-,50-,51-,52-,53-,54-,55-,56+/m0/s1
• InChIKey: BXSLWRHEKYMOPB-VTPBUCAWSA-N
• XLogP: 2.84
• TPSA: 337.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.84
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate?

The IUPAC name of [(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate (CID 25151267) is [(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate.

What is the SMILES notation for [(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate?

The canonical SMILES for [(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C[C@H](C)COC(=O)N2CCSCC2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of [(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate?

The InChIKey is BXSLWRHEKYMOPB-VTPBUCAWSA-N. The full InChI is InChI=1S/C68H120N12O15S/c1-24-25-26-43(13)56(82)55-61(87)73-53(47(17)81)66(92)74(18)46(16)63(89)76(20)51(34-40(8)9)59(85)71-48(31-37(2)3)64(90)77(21)50(33-39(6)7)58(84)69-44(14)57(83)70-45(15)62(88)75(19)52(35-42(12)36-95-68(94)80-27-29-96-30-28-80)60(86)72-49(32-38(4)5)65(91)78(22)54(41(10)11)67(93)79(55)23/h24-25,37-56,81-82H,26-36H2,1-23H3,(H,69,84)(H,70,83)(H,71,85)(H,72,86)(H,73,87)/b25-24+/t42-,43+,44-,45+,46-,47?,48-,49-,50-,51-,52-,53-,54-,55-,56+/m0/s1.

What are the key properties of [(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate?

[(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate has a molecular weight of 1377.84 g/mol, XLogP of 2.84, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-14-(1-hydroxyethyl)-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,10,16,17,19,25,29,32-nonamethyl-5,20,23,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] thiomorpholine-4-carboxylate is sourced from PubChem (CID 25151267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).