AG001TMF

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)-

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CAS Number	163018-26-6
Catalog Number	AG001TMF(AGN-PC-0Q8CKF)
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)-
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
MDL Number	MFCD22572728
Molecular Formula	C30H51NO2
Molecular Weight	457.7314
SMILES	C[C@@]12[C@](CC[C@]2([H])[C@H](C)CCCC(C)(O)C)([H])/C(CCC1)=C/C=C3C[C@@H](OCCCN)CCC/3=C
Synonyms	25-hydroxyvitamin D3 3'-aminopropyl ether, 25-OH-D(3)-APE, 3'-O-aminopropyl-25-hydroxyvitamin D3, 3-O-(2-Aminoethyl)-25-hydroxyvitamin D3, 163018-26-6, 3'-O-Aminopropyl-25-hydroxyvitamin D3, (5Z,7E)-(3S)-3-(3'-O-amino-propyl)-9,10-seco-5,7,10(19)-cholestatriene-3,25-triol, SCHEMBL17699310, DTXSID40475930, LMST03020684, ZINC65743035, CS-1161, HY-15254, 25-Hydroxy Vitamin D3 3,3'-Aminopropyl Ether, (3|A,5Z,7E)-3-(3-Aminopropoxy)-9,10-secocholesta-5,7,10(19)-trien-25-ol, (5Z,7E)-3beta-[(3-Aminopropyl)oxy]-9,10-secocholesta-5,7,10(19)-trien-25-ol, (|AR,1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-(3-Aminopropoxy)-2-methylenecyclohexylidene]ethylidene]octahydro-|A,|A,|A,7a-tetramethyl-1H-indene-1-pentanol, 1H-Indene-1-pentanol, 4-[(2Z)-2-[(5S)-5-(3-aminopropoxy)-2-methylenecyclohexylidene]ethylidene]octahydro-alpha,alpha,epsilon,7a-tetramethyl-, (epsilonR,1R,3aS,4E,7aR)-, A3121,

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

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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