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Home> Hot Product Listed 1   > (1-Hexadecylheptadecyl)cyclohexane
57773-65-6 structure

(1-Hexadecylheptadecyl)cyclohexane

Iupac Name:(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CAS No.:57773-65-6
Molecular Weight:1282.475
Molecular Formula:C21H54N4O2SI5 (isomer)
Names and Identifiers
Synonyms

(1-hexadecylheptadecyl)cyclohexane # 17-cyclohexyltritriacontane AC1L6PVF cyclohexane, (1-hexadecylheptadecyl)- LP092852 nsc166265 nsc-166265 SUJPBAUMCPFUIW-UHFFFAOYSA-N tritriacontan-17-ylcyclohexane ZINC104145088

Inchi
InChI=1S/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69)/t45-,46-,47-,48-,49+,50-,51-,52-,53-/m0/s1
InChkey
GJKXGJCSJWBJEZ-XRSSZCMZSA-N
Canonical Smiles
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8
Isomers Smiles
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)[C@@H]
(CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@
H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)C8CCC(=O)N8
Safety and Handling
Risk Statements
R60
Safety Statements
53-22-36/37/39-45
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:1282.475g/mol
  • Molecular Formula:C21H54N4O2SI5
  • Compound Is Canonicalized:True
  • Exact Mass:1281.641
  • Monoisotopic Mass:1281.641
  • Complexity:2610
  • Rotatable Bond Count:32
  • Hydrogen Bond Donor Count:16
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:447A^2
  • Heavy Atom Count:93
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//AAAAAAAAAAAAAAAAAAAAWLFixYwYMAAAAAAAFgB/gAAHgAQCAAADSzhngY/1vfJkgCo AzV3dACCgC2xMqAJ2aG+fJiKfvbC2bOUcAhu9hPY2Cecy+COoAAAAAACAABAAAAAAAQAAAAAAAAA AA==
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