(3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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

C62H82Br2N4O14S2 — CID 155600291

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc([C@H](O)c3sccc3Br)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([C@@H](O)c3sccc3Br)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C62H82Br2N4O14S2/c1-33(2)27-45-59(75)79-37(9)55(71)65(11)48(30-36(7)8)62(78)82-50(32-40-17-21-42(22-18-40)52(70)54-44(64)24-26-84-54)58(74)68(14)46(28-34(3)4)60(76)80-38(10)56(72)66(12)47(29-35(5)6)61(77)81-49(57(73)67(45)13)31-39-15-19-41(20-16-39)51(69)53-43(63)23-25-83-53/h15-26,33-38,45-52,69-70H,27-32H2,1-14H3/t37-,38-,45+,46+,47+,48+,49-,50-,51-,52+/m1/s1
InChIKeyPLAFDFWGOAQGTA-BVVCCDMPSA-N
MW1331.29 g/mol
LogP9.48
Rot. Bonds16

About (3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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 155600291) has the molecular formula C62H82Br2N4O14S2 and a molecular weight of 1331.29 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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 CID155600291
Molecular FormulaC62H82Br2N4O14S2
Molecular Weight1331.29 g/mol
Exact Mass1328.36
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc([C@H](O)c3sccc3Br)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([C@@H](O)c3sccc3Br)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C62H82Br2N4O14S2/c1-33(2)27-45-59(75)79-37(9)55(71)65(11)48(30-36(7)8)62(78)82-50(32-40-17-21-42(22-18-40)52(70)54-44(64)24-26-84-54)58(74)68(14)46(28-34(3)4)60(76)80-38(10)56(72)66(12)47(29-35(5)6)61(77)81-49(57(73)67(45)13)31-39-15-19-41(20-16-39)51(69)53-43(63)23-25-83-53/h15-26,33-38,45-52,69-70H,27-32H2,1-14H3/t37-,38-,45+,46+,47+,48+,49-,50-,51-,52+/m1/s1
InChIKeyPLAFDFWGOAQGTA-BVVCCDMPSA-N
XLogP9.48
TPSA226.90 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.29
LogP ≤ 59.48
H-Bond Donors ≤ 52
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)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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 155600291) is (3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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([C@H](O)c3sccc3Br)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([C@@H](O)c3sccc3Br)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)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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 PLAFDFWGOAQGTA-BVVCCDMPSA-N. The full InChI is InChI=1S/C62H82Br2N4O14S2/c1-33(2)27-45-59(75)79-37(9)55(71)65(11)48(30-36(7)8)62(78)82-50(32-40-17-21-42(22-18-40)52(70)54-44(64)24-26-84-54)58(74)68(14)46(28-34(3)4)60(76)80-38(10)56(72)66(12)47(29-35(5)6)61(77)81-49(57(73)67(45)13)31-39-15-19-41(20-16-39)51(69)53-43(63)23-25-83-53/h15-26,33-38,45-52,69-70H,27-32H2,1-14H3/t37-,38-,45+,46+,47+,48+,49-,50-,51-,52+/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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 1331.29 g/mol, XLogP of 9.48, 16 rotatable bonds, 2 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)-18-[[4-[(R)-(3-bromothiophen-2-yl)-hydroxymethyl]phenyl]methyl]-6-[[4-[(S)-(3-bromothiophen-2-yl)-hydroxymethyl]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 155600291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).