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

C65H116N12O15 — CID 90759638

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

4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl carbamate (PubChem CID 90759638) has the molecular formula C65H116N12O15 and a molecular weight of 1305.71 g/mol. Its IUPAC name is 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl carbamate.

Molecular Properties

• Compound Name: 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl carbamate
• PubChem CID: 90759638
• Molecular Formula: C65H116N12O15
• Molecular Weight: 1305.71 g/mol
• Exact Mass: 1304.87
• IUPAC Name: 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl carbamate
• SMILES: CC=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)OCCCCOC(N)=O)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/C65H116N12O15/c1-24-26-29-41(13)54(79)53-58(83)69-45(25-2)60(85)71(17)35-49(78)75(21)52(44(16)91-30-27-28-31-92-65(66)90)57(82)70-50(39(9)10)63(88)72(18)46(32-36(3)4)56(81)67-42(14)55(80)68-43(15)59(84)73(19)47(33-37(5)6)61(86)74(20)48(34-38(7)8)62(87)76(22)51(40(11)12)64(89)77(53)23/h24,26,36-48,50-54,79H,25,27-35H2,1-23H3,(H2,66,90)(H,67,81)(H,68,80)(H,69,83)(H,70,82)/t41-,42+,43-,44-,45+,46+,47+,48+,50+,51+,52+,53+,54-/m1/s1
• InChIKey: PLZYECWKORQEPE-VTPRZLAASA-N
• XLogP: 2.50
• TPSA: 340.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.71
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl carbamate (CID 90759638) is 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl carbamate.

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

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

The InChIKey is PLZYECWKORQEPE-VTPRZLAASA-N. The full InChI is InChI=1S/C65H116N12O15/c1-24-26-29-41(13)54(79)53-58(83)69-45(25-2)60(85)71(17)35-49(78)75(21)52(44(16)91-30-27-28-31-92-65(66)90)57(82)70-50(39(9)10)63(88)72(18)46(32-36(3)4)56(81)67-42(14)55(80)68-43(15)59(84)73(19)47(33-37(5)6)61(86)74(20)48(34-38(7)8)62(87)76(22)51(40(11)12)64(89)77(53)23/h24,26,36-48,50-54,79H,25,27-35H2,1-23H3,(H2,66,90)(H,67,81)(H,68,80)(H,69,83)(H,70,82)/t41-,42+,43-,44-,45+,46+,47+,48+,50+,51+,52+,53+,54-/m1/s1.

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

4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl carbamate has a molecular weight of 1305.71 g/mol, XLogP of 2.50, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl carbamate is sourced from PubChem (CID 90759638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).