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2-{5-methyl-6-[(3Z,5E)-6-[4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]oxan-2-yl}propanoic acid

2-{5-methyl-6-[(3Z,5E)-6-[4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]oxan-2-yl}propanoic acid

Formula: C29H39NO4

SMILES: CCC(=CC=CC1C=CC2CCCC2C1C(=O)C1=CC=CN1)C1OC(CCC1C)C(C)C(O)=O

IUPAC: 2-{5-methyl-6-[(3Z,5E)-6-[4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]oxan-2-yl}propanoic acid

InChI: InChI=1/C29H39NO4/c1-4-20(28-18(2)13-16-25(34-28)19(3)29(32)33)8-5-10-22-15-14-21-9-6-11-23(21)26(22)27(31)24-12-7-17-30-24/h5,7-8,10,12,14-15,17-19,21-23,25-26,28,30H,4,6,9,11,13,16H2,1-3H3,(H,32,33)/b10-5+,20-8-

Composition: C (74.81%), H (8.44%), N (3.01%), O (13.74%)

Molar Mass: 465.634

Atom Count: 73

Heavy Atom Count: 34

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 8
Exact Mass 465.28790874
Formal Charge 0
FSP3 0.59
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey HSZFOQSMGNAIJM-NEXGLGAZNA-N
Lipinski's Rule of Five
Molar Refractivity 137.22
Topological Polar Surface Area 79.39
Polarizability 52.42
Ring Count 4
Rotatable Bond Count 8

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C29H39NO4 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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