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

C69H122N12O15 — CID 16665671

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

1-[(2S,8S,11S,14S,17S,20R,23S,26S,29S,32S)-32-[(E,2R)-1-hydroxy-2-methylhex-4-enyl]-4,7,10,13,17,20,22,28,31-nonamethyl-8,11,14,23,26,29-hexakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate (PubChem CID 16665671) has the molecular formula C69H122N12O15 and a molecular weight of 1359.80 g/mol. Its IUPAC name is 1-[(2S,8S,11S,14S,17S,20R,23S,26S,29S,32S)-32-[(E,2R)-1-hydroxy-2-methylhex-4-enyl]-4,7,10,13,17,20,22,28,31-nonamethyl-8,11,14,23,26,29-hexakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate.

Molecular Properties

• Compound Name: 1-[(2S,8S,11S,14S,17S,20R,23S,26S,29S,32S)-32-[(E,2R)-1-hydroxy-2-methylhex-4-enyl]-4,7,10,13,17,20,22,28,31-nonamethyl-8,11,14,23,26,29-hexakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate
• PubChem CID: 16665671
• Molecular Formula: C69H122N12O15
• Molecular Weight: 1359.80 g/mol
• Exact Mass: 1358.92
• IUPAC Name: 1-[(2S,8S,11S,14S,17S,20R,23S,26S,29S,32S)-32-[(E,2R)-1-hydroxy-2-methylhex-4-enyl]-4,7,10,13,17,20,22,28,31-nonamethyl-8,11,14,23,26,29-hexakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate
• SMILES: C/C=C/C[C@@H](C)C(O)[C@H]1C(=O)N[C@@H](C(C)OC(=O)N2CCOCC2)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[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](CC(C)C)C(=O)N1C
• InChI: InChI=1S/C69H122N12O15/c1-25-26-27-45(14)58(83)57-62(87)73-56(48(17)96-69(94)81-28-30-95-31-29-81)68(93)74(18)38-55(82)75(19)52(35-42(8)9)65(90)79(23)53(36-43(10)11)66(91)77(21)50(33-40(4)5)60(85)70-46(15)59(84)71-47(16)63(88)76(20)51(34-41(6)7)61(86)72-49(32-39(2)3)64(89)78(22)54(37-44(12)13)67(92)80(57)24/h25-26,39-54,56-58,83H,27-38H2,1-24H3,(H,70,85)(H,71,84)(H,72,86)(H,73,87)/b26-25+/t45-,46+,47-,48?,49+,50+,51+,52+,53+,54+,56+,57+,58?/m1/s1
• InChIKey: AOSZBJSRTJKHSO-OIBILJLZSA-N
• XLogP: 3.50
• TPSA: 317.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.80
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,8S,11S,14S,17S,20R,23S,26S,29S,32S)-32-[(E,2R)-1-hydroxy-2-methylhex-4-enyl]-4,7,10,13,17,20,22,28,31-nonamethyl-8,11,14,23,26,29-hexakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate (CID 16665671) is 1-[(2S,8S,11S,14S,17S,20R,23S,26S,29S,32S)-32-[(E,2R)-1-hydroxy-2-methylhex-4-enyl]-4,7,10,13,17,20,22,28,31-nonamethyl-8,11,14,23,26,29-hexakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-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,8S,11S,14S,17S,20R,23S,26S,29S,32S)-32-[(E,2R)-1-hydroxy-2-methylhex-4-enyl]-4,7,10,13,17,20,22,28,31-nonamethyl-8,11,14,23,26,29-hexakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate?

The canonical SMILES for 1-[(2S,8S,11S,14S,17S,20R,23S,26S,29S,32S)-32-[(E,2R)-1-hydroxy-2-methylhex-4-enyl]-4,7,10,13,17,20,22,28,31-nonamethyl-8,11,14,23,26,29-hexakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate is C/C=C/C[C@@H](C)C(O)[C@H]1C(=O)N[C@@H](C(C)OC(=O)N2CCOCC2)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[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](CC(C)C)C(=O)N1C.

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

The InChIKey is AOSZBJSRTJKHSO-OIBILJLZSA-N. The full InChI is InChI=1S/C69H122N12O15/c1-25-26-27-45(14)58(83)57-62(87)73-56(48(17)96-69(94)81-28-30-95-31-29-81)68(93)74(18)38-55(82)75(19)52(35-42(8)9)65(90)79(23)53(36-43(10)11)66(91)77(21)50(33-40(4)5)60(85)70-46(15)59(84)71-47(16)63(88)76(20)51(34-41(6)7)61(86)72-49(32-39(2)3)64(89)78(22)54(37-44(12)13)67(92)80(57)24/h25-26,39-54,56-58,83H,27-38H2,1-24H3,(H,70,85)(H,71,84)(H,72,86)(H,73,87)/b26-25+/t45-,46+,47-,48?,49+,50+,51+,52+,53+,54+,56+,57+,58?/m1/s1.

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

1-[(2S,8S,11S,14S,17S,20R,23S,26S,29S,32S)-32-[(E,2R)-1-hydroxy-2-methylhex-4-enyl]-4,7,10,13,17,20,22,28,31-nonamethyl-8,11,14,23,26,29-hexakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate has a molecular weight of 1359.80 g/mol, XLogP of 3.50, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,8S,11S,14S,17S,20R,23S,26S,29S,32S)-32-[(E,2R)-1-hydroxy-2-methylhex-4-enyl]-4,7,10,13,17,20,22,28,31-nonamethyl-8,11,14,23,26,29-hexakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethyl morpholine-4-carboxylate is sourced from PubChem (CID 16665671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).