Mrv0541 05061305222D          

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   16.4328   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   15.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   15.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921   16.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024593

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)C(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+

> <INCHI_KEY>
RNQDFWZVKBSPOZ-ROKXECAJSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.8708

> <EXACT_MASS>
584.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
74.30138528025704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.431647898999998

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.068868725332909

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.486763753229884

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0897848568607058

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
196.1583

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol

> <CAS>
97134-07-1

$$$$