(6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde

C59H83N5O13 — CID 126498921

IUPAC(6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(OCc3ccccn3)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](Cc2ccccc2)C(=O)N(C)C(C=O)(CC(C)C)CO[C@H](C)C(=O)N1C
InChIInChI=1S/C59H83N5O13/c1-37(2)28-47-56(70)75-42(10)53(67)62(12)49(30-39(5)6)58(72)77-51(31-43-20-16-15-17-21-43)55(69)64(14)59(35-65,33-40(7)8)36-74-41(9)52(66)61(11)48(29-38(3)4)57(71)76-50(54(68)63(47)13)32-44-23-25-46(26-24-44)73-34-45-22-18-19-27-60-45/h15-27,35,37-42,47-51H,28-34,36H2,1-14H3/t41-,42-,47+,48+,49+,50-,51-,59?/m1/s1
InChIKeyACFGELWMAQXWAP-PNRTWSCHSA-N
MW1070.33 g/mol
LogP6.68
Rot. Bonds16

About (6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde

(6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde (PubChem CID 126498921) has the molecular formula C59H83N5O13 and a molecular weight of 1070.33 g/mol. Its IUPAC name is (6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde.

Molecular Properties

Compound Name(6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde
PubChem CID126498921
Molecular FormulaC59H83N5O13
Molecular Weight1070.33 g/mol
Exact Mass1069.60
IUPAC Name(6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(OCc3ccccn3)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](Cc2ccccc2)C(=O)N(C)C(C=O)(CC(C)C)CO[C@H](C)C(=O)N1C
InChIInChI=1S/C59H83N5O13/c1-37(2)28-47-56(70)75-42(10)53(67)62(12)49(30-39(5)6)58(72)77-51(31-43-20-16-15-17-21-43)55(69)64(14)59(35-65,33-40(7)8)36-74-41(9)52(66)61(11)48(29-38(3)4)57(71)76-50(54(68)63(47)13)32-44-23-25-46(26-24-44)73-34-45-22-18-19-27-60-45/h15-27,35,37-42,47-51H,28-34,36H2,1-14H3/t41-,42-,47+,48+,49+,50-,51-,59?/m1/s1
InChIKeyACFGELWMAQXWAP-PNRTWSCHSA-N
XLogP6.68
TPSA208.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.33
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde?
The IUPAC name of (6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde (CID 126498921) is (6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde.
What is the SMILES notation for (6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde?
The canonical SMILES for (6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde is CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(OCc3ccccn3)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](Cc2ccccc2)C(=O)N(C)C(C=O)(CC(C)C)CO[C@H](C)C(=O)N1C.
What is the InChIKey of (6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde?
The InChIKey is ACFGELWMAQXWAP-PNRTWSCHSA-N. The full InChI is InChI=1S/C59H83N5O13/c1-37(2)28-47-56(70)75-42(10)53(67)62(12)49(30-39(5)6)58(72)77-51(31-43-20-16-15-17-21-43)55(69)64(14)59(35-65,33-40(7)8)36-74-41(9)52(66)61(11)48(29-38(3)4)57(71)76-50(54(68)63(47)13)32-44-23-25-46(26-24-44)73-34-45-22-18-19-27-60-45/h15-27,35,37-42,47-51H,28-34,36H2,1-14H3/t41-,42-,47+,48+,49+,50-,51-,59?/m1/s1.
What are the key properties of (6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde?
(6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde has a molecular weight of 1070.33 g/mol, XLogP of 6.68, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-18-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3-carbaldehyde is sourced from PubChem (CID 126498921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).