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Lib2-1

CAT: 0607-BA6032-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6032-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2983116-47-6
Form
A solid
Molecular Formula
C81H108N18O23S
Molecular Weight
1733.90
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C.

Chemical Information

2-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-3-[(2-amino-2-oxoethyl)carbamoyl]-36-[(2S)-butan-2-yl]-24-(hydroxymethyl)-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-27-methyl-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]acetic acid
CAS Number2983116-47-6
PubChem CID169450683
IUPAC Name2-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-3-[(2-amino-2-oxoethyl)carbamoyl]-36-[(2S)-butan-2-yl]-24-(hydroxymethyl)-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-27-methyl-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]acetic acid
Molecular FormulaC81H108N18O23S
Molecular Weight1733.9
XLogP1.5
Topological Polar Surface Area672
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count25
Rotatable Bond Count22
Heavy Atom Count123
Formal Charge0
Complexity3570
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC=N2)CC3=CC=C(C=C3)O)C(=O)NCC(=O)N)CC(C)C)CC(=O)O)CC4=CC=C(C=C4)O)CC(C)C)CO)C)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O
InChI
InChI=1S/C81H108N18O23S/c1-8-43(6)69-81(122)97-59(30-48-15-23-53(104)24-16-48)77(118)95-58(29-47-13-21-52(103)22-14-47)74(115)88-44(7)70(111)98-62(37-100)80(121)93-55(26-42(4)5)75(116)94-56(27-45-9-17-50(101)18-10-45)72(113)86-35-65(106)89-61(32-68(109)110)78(119)92-54(25-41(2)3)71(112)85-36-66(107)91-63(73(114)84-34-64(82)105)38-123-39-67(108)90-57(28-46-11-19-51(102)20-12-46)76(117)96-60(79(120)99-69)31-49-33-83-40-87-49/h9-24,33,40-44,54-63,69,100-104H,8,25-32,34-39H2,1-7H3,(H2,82,105)(H,83,87)(H,84,114)(H,85,112)(H,86,113)(H,88,115)(H,89,106)(H,90,108)(H,91,107)(H,92,119)(H,93,121)(H,94,116)(H,95,118)(H,96,117)(H,97,122)(H,98,111)(H,99,120)(H,109,110)/t43-,44-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-/m0/s1
InChIKey
GYEUKUWPMQEUMQ-OROZPHLRSA-N
Chemical Structure
2D Structure
2D structure of 2-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-3-[(2-amino-2-oxoethyl)carbamoyl]-36-[(2S)-butan-2-yl]-24-(hydroxymethyl)-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-27-methyl-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]acetic acid
CAS: 2983116-47-6
CID: 169450683
Formula: C81H108N18O23S
MW: 1733.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1733.9
XLogP31.5
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count25
Rotatable Bond Count22
Exact Mass1732.75554294
Monoisotopic Mass1732.75554294
Topological Polar Surface Area672 Ų
Heavy Atom Count123
Formal Charge0
Complexity3570
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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