[(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate

C75H132N10O14 — CID 149244668

About [(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate

[(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate (PubChem CID 149244668) has the molecular formula C75H132N10O14 and a molecular weight of 1397.94 g/mol. Its IUPAC name is [(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate.

Molecular Properties

• Compound Name: [(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate
• PubChem CID: 149244668
• Molecular Formula: C75H132N10O14
• Molecular Weight: 1397.94 g/mol
• Exact Mass: 1396.99
• IUPAC Name: [(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CCCOC(=O)NC2CCN(C)CC2)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)CN(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C75H132N10O14/c1-26-28-30-50(14)67(90)66-68(91)77-56(27-2)72(95)80(20)53(17)70(93)84(24)65(49(13)31-29-36-99-75(98)76-54-32-34-78(18)35-33-54)62(88)42-55(47(9)10)71(94)82(22)57(37-44(3)4)61(87)40-51(15)60(86)41-52(16)69(92)81(21)58(38-45(5)6)63(89)43-79(19)59(39-46(7)8)73(96)83(23)64(48(11)12)74(97)85(66)25/h26,28,44-59,64-67,90H,27,29-43H2,1-25H3,(H,76,98)(H,77,91)/b28-26+/t49-,50-,51-,52+,53-,55+,56+,57+,58+,59+,64+,65+,66+,67-/m1/s1
• InChIKey: XMWDUCISZDVBOV-BHIURUAFSA-N
• XLogP: 7.16
• TPSA: 284.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.94
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 [(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate?

The IUPAC name of [(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate (CID 149244668) is [(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate.

What is the SMILES notation for [(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate?

The canonical SMILES for [(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CCCOC(=O)NC2CCN(C)CC2)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)CN(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of [(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate?

The InChIKey is XMWDUCISZDVBOV-BHIURUAFSA-N. The full InChI is InChI=1S/C75H132N10O14/c1-26-28-30-50(14)67(90)66-68(91)77-56(27-2)72(95)80(20)53(17)70(93)84(24)65(49(13)31-29-36-99-75(98)76-54-32-34-78(18)35-33-54)62(88)42-55(47(9)10)71(94)82(22)57(37-44(3)4)61(87)40-51(15)60(86)41-52(16)69(92)81(21)58(38-45(5)6)63(89)43-79(19)59(39-46(7)8)73(96)83(23)64(48(11)12)74(97)85(66)25/h26,28,44-59,64-67,90H,27,29-43H2,1-25H3,(H,76,98)(H,77,91)/b28-26+/t49-,50-,51-,52+,53-,55+,56+,57+,58+,59+,64+,65+,66+,67-/m1/s1.

What are the key properties of [(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate?

[(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate has a molecular weight of 1397.94 g/mol, XLogP of 7.16, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[(3R,6S,9S,12S,15S,19S,22S,25R,28S,31S,34S)-6-ethyl-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,4,10,13,16,20,22,25,29-decamethyl-15,19,28-tris(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-1,4,7,10,13,16,20,29-octazacyclotetratriacont-34-yl]pentyl] N-(1-methylpiperidin-4-yl)carbamate is sourced from PubChem (CID 149244668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).