(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone

C62H88N4O14 — CID 59879178

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(OCc3ccco3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)CN(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(OCc3ccco3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)CN1C
InChIInChI=1S/C62H88N4O14/c1-39(2)29-51-59(69)79-55(33-45-19-23-47(24-20-45)75-37-49-17-15-27-73-49)57(67)65(13)54(32-42(7)8)62(72)78-44(10)36-64(12)52(30-40(3)4)60(70)80-56(34-46-21-25-48(26-22-46)76-38-50-18-16-28-74-50)58(68)66(14)53(31-41(5)6)61(71)77-43(9)35-63(51)11/h15-28,39-44,51-56H,29-38H2,1-14H3/t43-,44-,51+,52+,53+,54+,55-,56-/m1/s1
InChIKeyANRKYZZXYVZMON-LXNBAUPASA-N
MW1113.40 g/mol
LogP8.96
Rot. Bonds18

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone

(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone (PubChem CID 59879178) has the molecular formula C62H88N4O14 and a molecular weight of 1113.40 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone
PubChem CID59879178
Molecular FormulaC62H88N4O14
Molecular Weight1113.40 g/mol
Exact Mass1112.63
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(OCc3ccco3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)CN(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(OCc3ccco3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)CN1C
InChIInChI=1S/C62H88N4O14/c1-39(2)29-51-59(69)79-55(33-45-19-23-47(24-20-45)75-37-49-17-15-27-73-49)57(67)65(13)54(32-42(7)8)62(72)78-44(10)36-64(12)52(30-40(3)4)60(70)80-56(34-46-21-25-48(26-22-46)76-38-50-18-16-28-74-50)58(68)66(14)53(31-41(5)6)61(71)77-43(9)35-63(51)11/h15-28,39-44,51-56H,29-38H2,1-14H3/t43-,44-,51+,52+,53+,54+,55-,56-/m1/s1
InChIKeyANRKYZZXYVZMON-LXNBAUPASA-N
XLogP8.96
TPSA197.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.40
LogP ≤ 58.96
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,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone?
The IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone (CID 59879178) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone.
What is the SMILES notation for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone?
The canonical SMILES for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone is CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(OCc3ccco3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)CN(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(OCc3ccco3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)CN1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone?
The InChIKey is ANRKYZZXYVZMON-LXNBAUPASA-N. The full InChI is InChI=1S/C62H88N4O14/c1-39(2)29-51-59(69)79-55(33-45-19-23-47(24-20-45)75-37-49-17-15-27-73-49)57(67)65(13)54(32-42(7)8)62(72)78-44(10)36-64(12)52(30-40(3)4)60(70)80-56(34-46-21-25-48(26-22-46)76-38-50-18-16-28-74-50)58(68)66(14)53(31-41(5)6)61(71)77-43(9)35-63(51)11/h15-28,39-44,51-56H,29-38H2,1-14H3/t43-,44-,51+,52+,53+,54+,55-,56-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone?
(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone has a molecular weight of 1113.40 g/mol, XLogP of 8.96, 18 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,21S,24R)-6,18-bis[[4-(furan-2-ylmethoxy)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-2,5,8,14,17,20-hexone is sourced from PubChem (CID 59879178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).