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163018-26-6 | 1H-Indene-1-pentanol, 4-[(2Z)-2-[(5S)-5-(3-aminopropoxy)-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-, (εR,1R,3aS,4E,7aR)-
CAS No: 163018-26-6 Catalog No: AG001TMF MDL No:
Product Description
Catalog Number:
AG001TMF
Chemical Name:
1H-Indene-1-pentanol, 4-[(2Z)-2-[(5S)-5-(3-aminopropoxy)-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-, (εR,1R,3aS,4E,7aR)-
CAS Number:
163018-26-6
Molecular Formula:
C30H51NO2
Molecular Weight:
457.7314
IUPAC Name:
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-(3-aminopropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
InChI:
InChI=1S/C30H51NO2/c1-22-11-14-26(33-20-8-19-31)21-25(22)13-12-24-10-7-18-30(5)27(15-16-28(24)30)23(2)9-6-17-29(3,4)32/h12-13,23,26-28,32H,1,6-11,14-21,31H2,2-5H3/b24-12+,25-13-/t23-,26+,27-,28+,30-/m1/s1
InChI Key:
RAIPMHBURQASRR-BAUWAPLESA-N
SMILES:
NCCCO[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1
Properties
Complexity:
721
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
2
Exact Mass:
457.392g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
457.743g/mol
Monoisotopic Mass:
457.392g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
55.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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