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7280-87-7

7280-87-7 | (2r,5s)-9-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one

CAS No: 7280-87-7 Catalog No: AG005EM1 MDL No:

Product Description

Catalog Number:
AG005EM1
Chemical Name:
(2r,5s)-9-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
CAS Number:
7280-87-7
Molecular Formula:
C27H39N3O2
Molecular Weight:
437.6175
IUPAC Name:
(10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
InChI:
InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25+,27-/m0/s1
InChI Key:
KISDGNGREAJPQR-FESMNKHTSA-N
SMILES:
OC[C@H]1NC(=O)[C@@H](C(C)C)N(c2c3c(C1)c[nH]c3c(cc2)[C@](CCC=C(C)C)(C=C)C)C

Properties

Complexity:
701  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
3  
Defined Bond Stereocenter Count:
0
Exact Mass:
437.304g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
437.628g/mol
Monoisotopic Mass:
437.304g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
68.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2  

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