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b,e-Carotene-3,3'-diol, 3,3'-dihexadecanoate,(3R,3'R,6'R)- (547-17-1)

Identification
Name:b,e-Carotene-3,3'-diol, 3,3'-dihexadecanoate,(3R,3'R,6'R)-
Synonyms:Helenien(6CI);Xanthophyll, dipalmitate (7CI);b,e-Carotene-3,3'-diol, dihexadecanoate, (3R,3'R,6'R)- (9CI);Adaptinol;Dipalmitoyllutein;Lutein bispalmitate;Lutein dipalmitate;Lutein palmitate;Xantofyl palmitate;Xantophyll palmitate;
CAS:547-17-1
EINECS: 208-916-4
Molecular Formula: C72H116O4
Molecular Weight: 1045.69
InChI: InChI=1/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1
Molecular Structure: (C72H116O4) Helenien(6CI);Xanthophyll, dipalmitate (7CI);b,e-Carotene-3,3'-diol, dihexadecanoate, (3R,3'R,6'R)- ...
Properties
Flash Point: 457.9°C
Boiling Point: 949.7°Cat760mmHg
Density:0.96g/cm3
Refractive index:1.523
Specification:

The CAS register number of Helenien is 547-17-1. It also can be called as (6'R)-beta,epsilon-Carotene-3(R),3'(R)-diol dipalmitate  beta,epsilon-Carotene-3,3'-diol, dihexadecanoate, (3R,3'R,6'R)- and the IUPAC name about this chemical is [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate. It belongs to the Carotenoids.

Physical properties about Helenien are: (1)ACD/LogP: 28.53; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 28.53; (4)ACD/LogD (pH 7.4): 28.53; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 42; (11)Polar Surface Area: 52.6Å2; (12)Index of Refraction: 1.523; (13)Molar Refractivity: 332.24 cm3; (14)Molar Volume: 1086.5 cm3; (15)Polarizability: 131.71x10-24cm3; (16)Surface Tension: 39.8 dyne/cm; (17)Enthalpy of Vaporization: 139.39 kJ/mol.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC2CCC(C)(C)C(/C=CC(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)C(OC(=O)CCCCCCCCCCCCCCC)CCC1(C)C)=C2/C)CCCCCCCCCCCCCCC
(2)InChI: InChI=1/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-67-55-57-71(9,10)65(63(67)7)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-66-64(8)68(56-58-72(66,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,67-68H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+
(3)InChIKey: UQPJDEOXFPTDNL-HZXCUAKRBW
(4)Std. InChI: InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-67-55-57-71(9,10)65(63(67)7)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-66-64(8)68(56-58-72(66,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,67-68H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+
(5)Std. InChIKey: UQPJDEOXFPTDNL-HZXCUAKRSA-N

Flash Point: 457.9°C
Safety Data
 

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