(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C68H92N8O14 — CID 154696405

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 154696405) has the molecular formula C68H92N8O14 and a molecular weight of 1245.53 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 154696405
• Molecular Formula: C68H92N8O14
• Molecular Weight: 1245.53 g/mol
• Exact Mass: 1244.67
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(CN3CCOc4ccncc43)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(CN3CCOc4ccncc43)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
• InChI: InChI=1S/C68H92N8O14/c1-41(2)31-51-65(81)87-45(9)61(77)71(11)54(34-44(7)8)68(84)90-60(36-48-17-21-50(22-18-48)40-76-28-30-86-58-24-26-70-38-56(58)76)64(80)74(14)52(32-42(3)4)66(82)88-46(10)62(78)72(12)53(33-43(5)6)67(83)89-59(63(79)73(51)13)35-47-15-19-49(20-16-47)39-75-27-29-85-57-23-25-69-37-55(57)75/h15-26,37-38,41-46,51-54,59-60H,27-36,39-40H2,1-14H3/t45-,46-,51+,52+,53+,54+,59-,60-/m1/s1
• InChIKey: WNRLYGPCCFCWIN-NOTWXVIESA-N
• XLogP: 7.25
• TPSA: 237.16 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.53
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 154696405) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

What is the SMILES notation for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The canonical SMILES for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(CN3CCOc4ccncc43)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(CN3CCOc4ccncc43)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The InChIKey is WNRLYGPCCFCWIN-NOTWXVIESA-N. The full InChI is InChI=1S/C68H92N8O14/c1-41(2)31-51-65(81)87-45(9)61(77)71(11)54(34-44(7)8)68(84)90-60(36-48-17-21-50(22-18-48)40-76-28-30-86-58-24-26-70-38-56(58)76)64(80)74(14)52(32-42(3)4)66(82)88-46(10)62(78)72(12)53(33-43(5)6)67(83)89-59(63(79)73(51)13)35-47-15-19-49(20-16-47)39-75-27-29-85-57-23-25-69-37-55(57)75/h15-26,37-38,41-46,51-54,59-60H,27-36,39-40H2,1-14H3/t45-,46-,51+,52+,53+,54+,59-,60-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1245.53 g/mol, XLogP of 7.25, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-ylmethyl)phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 154696405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).