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159934-15-3 | Acetamide, N-[(3β,4β,5α,20R)-21-[3,4-dihydro-4-(1-methylethylidene)-2H-pyrrol-5-yl]-4-hydroxy-20-methylpregn-7-en-3-yl]- (9CI)
CAS No: 159934-15-3 Catalog No: AG001RIU MDL No:
Product Description
Catalog Number:
AG001RIU
Chemical Name:
Acetamide, N-[(3β,4β,5α,20R)-21-[3,4-dihydro-4-(1-methylethylidene)-2H-pyrrol-5-yl]-4-hydroxy-20-methylpregn-7-en-3-yl]- (9CI)
CAS Number:
159934-15-3
Molecular Formula:
C31H48N2O2
Molecular Weight:
480.7250
IUPAC Name:
N-[(3S,4R,5S,9R,10R,13R,14R,17R)-4-hydroxy-10,13-dimethyl-17-[(2R)-1-(4-propan-2-ylidene-2,3-dihydropyrrol-5-yl)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
InChI:
InChI=1S/C31H48N2O2/c1-18(2)21-13-16-32-28(21)17-19(3)23-9-10-24-22-7-8-26-29(35)27(33-20(4)34)12-15-31(26,6)25(22)11-14-30(23,24)5/h7,19,23-27,29,35H,8-17H2,1-6H3,(H,33,34)/t19-,23-,24+,25+,26-,27+,29-,30-,31-/m1/s1
InChI Key:
QUNQBOZYERAKAG-HYWVEBSISA-N
SMILES:
CC(=O)N[C@H]1CC[C@]2([C@H]([C@H]1O)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC1=NCCC1=C(C)C)C)C)C
Properties
Complexity:
959
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
480.372g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
480.737g/mol
Monoisotopic Mass:
480.372g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
61.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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