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CH 275

CAT: 0926-ZGA68878-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-ZGA68878-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
174688-78-9
Smiles
CC (C) NCC1=CC=C (C=C1) CC2C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (CNC (CSSCC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) N2) CC3=CNC4=CC=CC=C43) CC5=CC=CC=C5) CC6=CC=CC=C6) CCCCN) N) C (=O) O) CO) C (C) O) CC7=CC=CC=C7) C (C) O
Molecular Formula
C74H98N14O14S2
Molecular Weight
1,471.8 g/mol
Controlled
No

Chemical Information

(4R,7R,10R,13S,16R,19R,22S,25S,28S,31R,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
CAS Number174688-78-9
PubChem CID90488765
IUPAC Name(4R,7R,10R,13S,16R,19R,22S,25S,28S,31R,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
Molecular FormulaC74H98N14O14S2
Molecular Weight1471.8
XLogP1.3
Topological Polar Surface Area502
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count20
Rotatable Bond Count21
Heavy Atom Count104
Formal Charge0
Complexity2720
SMILES
C[C@H]([C@@H]1C(=O)N[C@H](CN[C@@H](CSSC[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)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)[C@@H](C)O)CC3=CC=C(C=C3)CNC(C)C)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)CC7=CC=CC=C7)CCCCN)N)C(=O)O)CO)O
InChI
InChI=1S/C74H98N14O14S2/c1-43(2)77-37-50-29-27-49(28-30-50)35-59-70(97)88-64(45(4)91)73(100)86-60(34-48-22-12-7-13-23-48)71(98)87-63(44(3)90)72(99)80-52(40-89)39-79-62(74(101)102)42-104-103-41-54(76)65(92)81-56(26-16-17-31-75)66(93)82-57(32-46-18-8-5-9-19-46)67(94)83-58(33-47-20-10-6-11-21-47)68(95)85-61(69(96)84-59)36-51-38-78-55-25-15-14-24-53(51)55/h5-15,18-25,27-30,38,43-45,52,54,56-64,77-79,89-91H,16-17,26,31-37,39-42,75-76H2,1-4H3,(H,80,99)(H,81,92)(H,82,93)(H,83,94)(H,84,96)(H,85,95)(H,86,100)(H,87,98)(H,88,97)(H,101,102)/t44-,45-,52-,54+,56-,57+,58+,59-,60+,61+,62+,63-,64-/m1/s1
InChIKey
LFOPEPKKBBIGHF-RXUBGYFDSA-N
Chemical Structure
2D Structure
2D structure of (4R,7R,10R,13S,16R,19R,22S,25S,28S,31R,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
CAS: 174688-78-9
CID: 90488765
Formula: C74H98N14O14S2
MW: 1471.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1471.8
XLogP31.3
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count20
Rotatable Bond Count21
Exact Mass1470.68283620
Monoisotopic Mass1470.68283620
Topological Polar Surface Area502 Ų
Heavy Atom Count104
Formal Charge0
Complexity2720
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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