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Cyclo[(2S)-2-amino-8-oxodecanoyl-1-methoxy-L-tryptophyl-L-isoleucyl-(2R)-2-piperidinecarbonyl]

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Name

Cyclo[(2S)-2-amino-8-oxodecanoyl-1-methoxy-L-tryptophyl-L-isoleucyl-(2R)-2-piperidinecarbonyl]

EINECS N/A
CAS No. 183506-66-3 Density 1.27g/cm3
PSA 138.84000 LogP 4.12130
Solubility N/A Melting Point N/A
Formula C34H49N5O6 Boiling Point N/A
Molecular Weight 623.793 Flash Point N/A
Transport Information N/A Appearance Solid
Safety 22-26-36/37/39-45 Risk Codes 26/27/28
Molecular Structure Molecular Structure of 183506-66-3 (APICIDIN) Hazard Symbols VeryT+
Synonyms

OSI 2040;Cyclo(8-oxo-L-2-aminodecanoyl-1-methoxy-L-tryptophyl-L-isoleucyl-D-2-piperidinecarbonyl);Apicidin Ia;Cyclo-[L-(2-amino-8-oxodecanoyl)-L-(N-methoxytryptophan)-L-isoleucyl-D-pipecolinyl;(3S,6S,9S,15aR)-6-[(1-Methoxy-1H-indol-3-yl)methyl]-9-[(1S)-1-methylpropyl]-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone;Apicidin;Ccris 9163;

Article Data 1

Cyclo[(2S)-2-amino-8-oxodecanoyl-1-methoxy-L-tryptophyl-L-isoleucyl-(2R)-2-piperidinecarbonyl] Specification

The Cyclo[(2S)-2-amino-8-oxodecanoyl-1-methoxy-L-tryptophyl-L-isoleucyl-(2R)-2-piperidinecarbonyl], with the CAS registry number 183506-66-3, is also known as Cyclo-[L-(2-amino-8-oxodecanoyl)-L-(N-methoxytryptophan)-L-isoleucyl-D-pipecolinyl. This chemical's molecular formula is C34H49N5O6 and molecular weight is 623.78. What's more, its systematic name is (3S,6S,9S,15aR)-6-[(1-Methoxy-1H-indol-3-yl)methyl]-9-[(1S)-1-methylpropyl]-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone. The product should be stored at the temperature of -20 °C.

Physical properties of Cyclo[(2S)-2-amino-8-oxodecanoyl-1-methoxy-L-tryptophyl-L-isoleucyl-(2R)-2-piperidinecarbonyl] are: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.79; (4)ACD/LogD (pH 7.4): 2.79; (5)ACD/BCF (pH 5.5): 77.32; (6)ACD/BCF (pH 7.4): 77.32; (7)ACD/KOC (pH 5.5): 782.05; (8)ACD/KOC (pH 7.4): 782.05; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 112.47 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 171.03 cm3; (15)Molar Volume: 489.8 cm3; (16)Polarizability: 67.8×10-24 cm3; (17)Surface Tension: 48.5 dyne/cm.

When you are using this chemical, please be cautious about it as the following:
It is very toxic by inhalation, in contact with skin and if swallowed, so you can't breathe dust. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)
CCCCCC(=O)CC
(2)InChI: InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22?,26-,27-,29+,30-/m0/s1
(3)InChIKey: JWOGUUIOCYMBPV-LQJYRIKDSA-N

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