[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate

C77H137N11O17 — CID 160843783

About [(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate

[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate (PubChem CID 160843783) has the molecular formula C77H137N11O17 and a molecular weight of 1489.00 g/mol. Its IUPAC name is [(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate
• PubChem CID: 160843783
• Molecular Formula: C77H137N11O17
• Molecular Weight: 1489.00 g/mol
• Exact Mass: 1488.02
• IUPAC Name: [(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate
• SMILES: CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCOC(=O)N2CCOCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C77H137N11O17/c1-24-58-73(97)80(17)55(15)71(95)85(22)65(56(16)104-36-29-27-31-87-32-38-102-39-33-87)63(90)46-57(50(8)9)72(96)81(18)59(42-47(2)3)62(89)45-53(13)68(92)78-54(14)70(94)82(19)60(43-48(4)5)74(98)83(20)61(44-49(6)7)75(99)84(21)64(51(10)11)76(100)86(23)66(69(93)79-58)67(91)52(12)30-26-25-28-37-105-77(101)88-34-40-103-41-35-88/h47-61,64-67,91H,24-46H2,1-23H3,(H,78,92)(H,79,93)/t52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,64+,65+,66+,67-/m1/s1
• InChIKey: COMMDEXFXCFBEH-RRFVLODJSA-N
• XLogP: 5.37
• TPSA: 315.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.00
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate?

The IUPAC name of [(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate (CID 160843783) is [(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate.

What is the SMILES notation for [(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate?

The canonical SMILES for [(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate is CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCOC(=O)N2CCOCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of [(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate?

The InChIKey is COMMDEXFXCFBEH-RRFVLODJSA-N. The full InChI is InChI=1S/C77H137N11O17/c1-24-58-73(97)80(17)55(15)71(95)85(22)65(56(16)104-36-29-27-31-87-32-38-102-39-33-87)63(90)46-57(50(8)9)72(96)81(18)59(42-47(2)3)62(89)45-53(13)68(92)78-54(14)70(94)82(19)60(43-48(4)5)74(98)83(20)61(44-49(6)7)75(99)84(21)64(51(10)11)76(100)86(23)66(69(93)79-58)67(91)52(12)30-26-25-28-37-105-77(101)88-34-40-103-41-35-88/h47-61,64-67,91H,24-46H2,1-23H3,(H,78,92)(H,79,93)/t52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,64+,65+,66+,67-/m1/s1.

What are the key properties of [(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate?

[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate has a molecular weight of 1489.00 g/mol, XLogP of 5.37, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] morpholine-4-carboxylate is sourced from PubChem (CID 160843783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).