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

C68H118N12O17 — CID 173025134

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

1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-[(1R)-1-acetyloxyethyl]-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,22,25,31,32-nonamethyl-5,8,17,20-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate (PubChem CID 173025134) has the molecular formula C68H118N12O17 and a molecular weight of 1375.76 g/mol. Its IUPAC name is 1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-[(1R)-1-acetyloxyethyl]-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,22,25,31,32-nonamethyl-5,8,17,20-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate.

Molecular Properties

• Compound Name: 1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-[(1R)-1-acetyloxyethyl]-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,22,25,31,32-nonamethyl-5,8,17,20-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate
• PubChem CID: 173025134
• Molecular Formula: C68H118N12O17
• Molecular Weight: 1375.76 g/mol
• Exact Mass: 1374.87
• IUPAC Name: 1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-[(1R)-1-acetyloxyethyl]-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,22,25,31,32-nonamethyl-5,8,17,20-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate
• SMILES: CC=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)OC(C)=O)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C(C)OC(=O)N2CCOCC2)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](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C68H118N12O17/c1-25-26-27-41(12)56(82)55-61(87)73-52(45(16)96-47(18)81)66(92)74(19)44(15)63(89)78(23)54(46(17)97-68(94)80-28-30-95-31-29-80)60(86)72-48(32-36(2)3)64(90)76(21)50(34-38(6)7)58(84)69-42(13)57(83)70-43(14)62(88)75(20)51(35-39(8)9)59(85)71-49(33-37(4)5)65(91)77(22)53(40(10)11)67(93)79(55)24/h25-26,36-46,48-56,82H,27-35H2,1-24H3,(H,69,84)(H,70,83)(H,71,85)(H,72,86)(H,73,87)/t41-,42+,43-,44-,45-,46?,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1
• InChIKey: MBTITIWPZUYVOW-WIEPBGIFSA-N
• XLogP: 2.06
• TPSA: 352.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.76
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-[(1R)-1-acetyloxyethyl]-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,22,25,31,32-nonamethyl-5,8,17,20-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate (CID 173025134) is 1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-[(1R)-1-acetyloxyethyl]-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,22,25,31,32-nonamethyl-5,8,17,20-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate.

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

The canonical SMILES for 1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-[(1R)-1-acetyloxyethyl]-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,22,25,31,32-nonamethyl-5,8,17,20-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate is CC=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)OC(C)=O)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C(C)OC(=O)N2CCOCC2)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](CC(C)C)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 1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-[(1R)-1-acetyloxyethyl]-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,22,25,31,32-nonamethyl-5,8,17,20-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate?

The InChIKey is MBTITIWPZUYVOW-WIEPBGIFSA-N. The full InChI is InChI=1S/C68H118N12O17/c1-25-26-27-41(12)56(82)55-61(87)73-52(45(16)96-47(18)81)66(92)74(19)44(15)63(89)78(23)54(46(17)97-68(94)80-28-30-95-31-29-80)60(86)72-48(32-36(2)3)64(90)76(21)50(34-38(6)7)58(84)69-42(13)57(83)70-43(14)62(88)75(20)51(35-39(8)9)59(85)71-49(33-37(4)5)65(91)77(22)53(40(10)11)67(93)79(55)24/h25-26,36-46,48-56,82H,27-35H2,1-24H3,(H,69,84)(H,70,83)(H,71,85)(H,72,86)(H,73,87)/t41-,42+,43-,44-,45-,46?,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1.

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

1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-[(1R)-1-acetyloxyethyl]-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,22,25,31,32-nonamethyl-5,8,17,20-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate has a molecular weight of 1375.76 g/mol, XLogP of 2.06, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-[(1R)-1-acetyloxyethyl]-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,22,25,31,32-nonamethyl-5,8,17,20-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate is sourced from PubChem (CID 173025134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).