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

C66H118N12O14 — CID 56960152

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

methyl 2-amino-3-[(5S,8S,11S,14S,17R,20S,23S,26S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanoate (PubChem CID 56960152) has the molecular formula C66H118N12O14 and a molecular weight of 1303.74 g/mol. Its IUPAC name is methyl 2-amino-3-[(5S,8S,11S,14S,17R,20S,23S,26S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-amino-3-[(5S,8S,11S,14S,17R,20S,23S,26S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanoate
• PubChem CID: 56960152
• Molecular Formula: C66H118N12O14
• Molecular Weight: 1303.74 g/mol
• Exact Mass: 1302.89
• IUPAC Name: methyl 2-amino-3-[(5S,8S,11S,14S,17R,20S,23S,26S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanoate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)C(CC(N)C(=O)OC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(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)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C66H118N12O14/c1-26-28-29-41(15)54(79)53-58(83)70-45(27-2)60(85)75(21)50(34-44(67)66(91)92-25)62(87)72(18)47(31-36(5)6)57(82)71-51(39(11)12)64(89)73(19)46(30-35(3)4)56(81)68-42(16)55(80)69-43(17)59(84)74(20)48(32-37(7)8)61(86)76(22)49(33-38(9)10)63(88)77(23)52(40(13)14)65(90)78(53)24/h26,28,35-54,79H,27,29-34,67H2,1-25H3,(H,68,81)(H,69,80)(H,70,83)(H,71,82)/b28-26+/t41-,42+,43-,44?,45+,46+,47+,48+,49+,50?,51+,52+,53?,54-/m1/s1
• InChIKey: DFPCMLGZLXUVLT-SKZQJVDESA-N
• XLogP: 2.53
• TPSA: 331.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.74
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	6
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 methyl 2-amino-3-[(5S,8S,11S,14S,17R,20S,23S,26S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanoate?

The IUPAC name of methyl 2-amino-3-[(5S,8S,11S,14S,17R,20S,23S,26S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanoate (CID 56960152) is methyl 2-amino-3-[(5S,8S,11S,14S,17R,20S,23S,26S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanoate.

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

The canonical SMILES for methyl 2-amino-3-[(5S,8S,11S,14S,17R,20S,23S,26S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanoate is C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)C(CC(N)C(=O)OC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(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)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

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

The InChIKey is DFPCMLGZLXUVLT-SKZQJVDESA-N. The full InChI is InChI=1S/C66H118N12O14/c1-26-28-29-41(15)54(79)53-58(83)70-45(27-2)60(85)75(21)50(34-44(67)66(91)92-25)62(87)72(18)47(31-36(5)6)57(82)71-51(39(11)12)64(89)73(19)46(30-35(3)4)56(81)68-42(16)55(80)69-43(17)59(84)74(20)48(32-37(7)8)61(86)76(22)49(33-38(9)10)63(88)77(23)52(40(13)14)65(90)78(53)24/h26,28,35-54,79H,27,29-34,67H2,1-25H3,(H,68,81)(H,69,80)(H,70,83)(H,71,82)/b28-26+/t41-,42+,43-,44?,45+,46+,47+,48+,49+,50?,51+,52+,53?,54-/m1/s1.

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

methyl 2-amino-3-[(5S,8S,11S,14S,17R,20S,23S,26S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanoate has a molecular weight of 1303.74 g/mol, XLogP of 2.53, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-3-[(5S,8S,11S,14S,17R,20S,23S,26S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanoate is sourced from PubChem (CID 56960152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).