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71437-80-4 | [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-4-carboxylate
CAS No: 71437-80-4 Catalog No: AG005IL6 MDL No:
Product Description
Catalog Number:
AG005IL6
Chemical Name:
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-4-carboxylate
CAS Number:
71437-80-4
Molecular Formula:
C33H49NO2
Molecular Weight:
491.7477
IUPAC Name:
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-4-carboxylate
InChI:
InChI=1S/C33H49NO2/c1-22(2)7-6-8-23(3)28-11-12-29-27-10-9-25-21-26(36-31(35)24-15-19-34-20-16-24)13-17-32(25,4)30(27)14-18-33(28,29)5/h9,15-16,19-20,22-23,26-30H,6-8,10-14,17-18,21H2,1-5H3
InChI Key:
YSRULNAZMTVRCE-UHFFFAOYSA-N
SMILES:
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)c1ccncc1)C)C
NSC Number:
363897
Properties
Complexity:
813
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
491.376g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
491.76g/mol
Monoisotopic Mass:
491.376g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
9.7
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