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

C59H82N8O12 — CID 167065282

IUPAC(3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cccn3)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(Cn3cccn3)cc2)C(=O)N(C)C(C(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C59H82N8O12/c1-36(2)29-46-56(72)76-40(9)52(68)62(11)48(31-38(5)6)58(74)79-50(33-43-19-23-45(24-20-43)35-67-28-16-26-61-67)55(71)65(14)51(39(7)8)59(75)77-41(10)53(69)63(12)47(30-37(3)4)57(73)78-49(54(70)64(46)13)32-42-17-21-44(22-18-42)34-66-27-15-25-60-66/h15-28,36-41,46-51H,29-35H2,1-14H3/t40-,41-,46+,47+,48+,49-,50-,51?/m1/s1
InChIKeyCRHFBLIEBSWPEE-LRPRMWRRSA-N
MW1095.35 g/mol
LogP5.76
Rot. Bonds15

About (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-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,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 167065282) has the molecular formula C59H82N8O12 and a molecular weight of 1095.35 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-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,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID167065282
Molecular FormulaC59H82N8O12
Molecular Weight1095.35 g/mol
Exact Mass1094.61
IUPAC Name(3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cccn3)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(Cn3cccn3)cc2)C(=O)N(C)C(C(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C59H82N8O12/c1-36(2)29-46-56(72)76-40(9)52(68)62(11)48(31-38(5)6)58(74)79-50(33-43-19-23-45(24-20-43)35-67-28-16-26-61-67)55(71)65(14)51(39(7)8)59(75)77-41(10)53(69)63(12)47(30-37(3)4)57(73)78-49(54(70)64(46)13)32-42-17-21-44(22-18-42)34-66-27-15-25-60-66/h15-28,36-41,46-51H,29-35H2,1-14H3/t40-,41-,46+,47+,48+,49-,50-,51?/m1/s1
InChIKeyCRHFBLIEBSWPEE-LRPRMWRRSA-N
XLogP5.76
TPSA222.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.35
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-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,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 167065282) is (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-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,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-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,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-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(Cn3cccn3)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(Cn3cccn3)cc2)C(=O)N(C)C(C(C)C)C(=O)O[C@H](C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is CRHFBLIEBSWPEE-LRPRMWRRSA-N. The full InChI is InChI=1S/C59H82N8O12/c1-36(2)29-46-56(72)76-40(9)52(68)62(11)48(31-38(5)6)58(74)79-50(33-43-19-23-45(24-20-43)35-67-28-16-26-61-67)55(71)65(14)51(39(7)8)59(75)77-41(10)53(69)63(12)47(30-37(3)4)57(73)78-49(54(70)64(46)13)32-42-17-21-44(22-18-42)34-66-27-15-25-60-66/h15-28,36-41,46-51H,29-35H2,1-14H3/t40-,41-,46+,47+,48+,49-,50-,51?/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-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,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1095.35 g/mol, XLogP of 5.76, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,24R)-4,6,10,16,18,22-hexamethyl-3,9,15-tris(2-methylpropyl)-21-propan-2-yl-12,24-bis[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 167065282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).